XPLOR Structure Calculations Using AutoStructure - Revision history

Jma at 21:34, 6 January 2010

2010-01-06T21:34:54Z

← Older revision		Revision as of 21:34, 6 January 2010
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	Here is an example AutoStructure [[Media:Controlfile_XPLORrun.txt\|control file]] for an XPLOR run.<span class="mw-headline"> </span><br>		Here is an example AutoStructure [[Media:Controlfile_XPLORrun.txt\|control file]] for an XPLOR run.<span class="mw-headline"> </span><br>

	[[Image:~~AScontrol_XPLORcommand~~.png]]		[[Image:AScontrol XPLORcommand.png\|600px]]

	== '''Starting a Calculation''' ==		== '''Starting a Calculation''' ==

Jma at 21:33, 6 January 2010

2010-01-06T21:33:16Z

← Older revision		Revision as of 21:33, 6 January 2010
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	==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command Section</span> ====		==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command Section</span> ====

	Here is an example AutoStructure [[Media:Controlfile_XPLORrun.txt\|control file]] for an XPLOR run.		Here is an example AutoStructure [[Media:Controlfile_XPLORrun.txt\|control file]] for an XPLOR run.<span class="mw-headline"> </span><br>

	~~==== <span class="mw-headline"> </span>~~[[Image:~~AScontrol XPLORcommand~~.png~~\|492x521px~~]]~~<br> ====~~		[[Image:AScontrol_XPLORcommand.png]]

	~~<br>~~

	== '''Starting a Calculation''' ==		== '''Starting a Calculation''' ==

Jma at 21:32, 6 January 2010

2010-01-06T21:32:28Z

← Older revision		Revision as of 21:32, 6 January 2010
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	==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command Section</span> ====		==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command Section</span> ====

			Here is an example AutoStructure [[Media:Controlfile_XPLORrun.txt\|control file]] for an XPLOR run.

	==== <span class="mw-headline"> </span>[[Image:AScontrol XPLORcommand.png\|492x521px]]<br> ====		==== <span class="mw-headline"> </span>[[Image:AScontrol XPLORcommand.png\|492x521px]]<br> ====

	~~Here is an example AutoStructure [[Media:Controlfile_XPLORrun.txt\|control file]] for an XPLOR run.~~		<br>

	== '''Starting a Calculation''' ==		== '''Starting a Calculation''' ==

Jma at 21:31, 6 January 2010

2010-01-06T21:31:03Z

← Older revision		Revision as of 21:31, 6 January 2010
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	== <span class="mw-headline"> '''Introduction''' </span> ==		== <span class="mw-headline"> '''Introduction''' </span> ==

	Here we describe the protocol used for performing XPLOR structure calculations in each cycle of AutoStructure version 2.2.1 ~~(Ref.~~ 1).		Here we describe the protocol used for performing XPLOR structure calculations in each cycle of AutoStructure version 2.2.1 [1].

	== <span class="mw-headline"> '''Protocol''' </span> ==		== <span class="mw-headline"> '''Protocol''' </span> ==

	The control file governs the options used in the execution of the AutoStructure run.  It is recommended that the user sets these options in the control file using the AutoStructure GUI.  The options are found in the Command Section (Figure 1).  Select the XPLOR button.  The calculations are run over a cluster by a shell script called CreateProc using XPLOR-NIH 2.11.2 ~~(Ref.~~ 2).  Typically, we compute 100 structures per cycle (i.e., 4 structures in 25 processors), and keep the best 20 structures (lowest energy) for input into the next round of NOESYASSIGN.  A queue system (i.e., PBS) is chosen for running over the cluster.  The user can select sum or center averaging for treatment of the NOEs.  Hotcy is the number of hot cycles in each XPLOR calculation, and hotad is the number of steps at high temperature.  Additional files in XPLOR format can be added to the structure calculation in this page, including dihedral angle constraints (_dihe.tbl), hydrogen bond constraints (_hbond.tbl) and manual distance constraints (.tbl).		The control file governs the options used in the execution of the AutoStructure run.  It is recommended that the user sets these options in the control file using the AutoStructure GUI.  The options are found in the Command Section (Figure 1).  Select the XPLOR button.  The calculations are run over a cluster by a shell script called CreateProc using XPLOR-NIH 2.11.2 [2].  Typically, we compute 100 structures per cycle (i.e., 4 structures in 25 processors), and keep the best 20 structures (lowest energy) for input into the next round of NOESYASSIGN.  A queue system (i.e., PBS) is chosen for running over the cluster.  The user can select sum or center averaging for treatment of the NOEs.  Hotcy is the number of hot cycles in each XPLOR calculation, and hotad is the number of steps at high temperature.  Additional files in XPLOR format can be added to the structure calculation in this page, including dihedral angle constraints (_dihe.tbl), hydrogen bond constraints (_hbond.tbl) and manual distance constraints (.tbl).

	==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command Section</span> ====		==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command Section</span> ====
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	== '''References''' ==		== '''References''' ==

	1.    Huang, Y.J., Tejero, R., Powers, R. and Montelione, G.T. (2006) A topology-constrained distance network algorithm for protein structure determination from NOESY data, ''Proteins 62'', 587-603.		[http://www.ncbi.nlm.nih.gov/pubmed/16374783?itool=EntrezSystem2.PEntrez.Pubmed.Pubmed_ResultsPanel.Pubmed_RVDocSum&ordinalpos=1 1.    Huang, Y.J., Tejero, R., Powers, R. and Montelione, G.T. (2006) A topology-constrained distance network algorithm for protein structure determination from NOESY data, ''Proteins 62'', 587-603.]

	2.    Schwieters, C.D., Kuszewski, J.J., Tjandra, N. and Clore, G.M.  (2003) The Xplor-NIH NMR molecular structure determination package.  ''J. Magn. Res. 160'', 65-73.		[http://www.ncbi.nlm.nih.gov/pubmed/12565051?itool=EntrezSystem2.PEntrez.Pubmed.Pubmed_ResultsPanel.Pubmed_RVDocSum&ordinalpos=2 2.    Schwieters, C.D., Kuszewski, J.J., Tjandra, N. and Clore, G.M.  (2003) The Xplor-NIH NMR molecular structure determination package.  ''J. Magn. Res. 160'', 65-73.]

	<br>		<br>

	<br>		<br>

	~~-- JimAramini - 07 Nov 2009~~

Yphuang at 21:07, 18 December 2009

2009-12-18T21:07:27Z

← Older revision		Revision as of 21:07, 18 December 2009
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	The control file governs the options used in the execution of the AutoStructure run.  It is recommended that the user sets these options in the control file using the AutoStructure GUI.  The options are found in the Command Section (Figure 1).  Select the XPLOR button.  The calculations are run over a cluster by a shell script called CreateProc using XPLOR-NIH 2.11.2 (Ref. 2).  Typically, we compute 100 structures per cycle (i.e., 4 structures in 25 processors), and keep the best 20 structures (lowest energy) for input into the next round of NOESYASSIGN.  A queue system (i.e., PBS) is chosen for running over the cluster.  The user can select sum or center averaging for treatment of the NOEs.  Hotcy is the number of hot cycles in each XPLOR calculation, and hotad is the number of steps at high temperature.  Additional files in XPLOR format can be added to the structure calculation in this page, including dihedral angle constraints (_dihe.tbl), hydrogen bond constraints (_hbond.tbl) and manual distance constraints (.tbl).		The control file governs the options used in the execution of the AutoStructure run.  It is recommended that the user sets these options in the control file using the AutoStructure GUI.  The options are found in the Command Section (Figure 1).  Select the XPLOR button.  The calculations are run over a cluster by a shell script called CreateProc using XPLOR-NIH 2.11.2 (Ref. 2).  Typically, we compute 100 structures per cycle (i.e., 4 structures in 25 processors), and keep the best 20 structures (lowest energy) for input into the next round of NOESYASSIGN.  A queue system (i.e., PBS) is chosen for running over the cluster.  The user can select sum or center averaging for treatment of the NOEs.  Hotcy is the number of hot cycles in each XPLOR calculation, and hotad is the number of steps at high temperature.  Additional files in XPLOR format can be added to the structure calculation in this page, including dihedral angle constraints (_dihe.tbl), hydrogen bond constraints (_hbond.tbl) and manual distance constraints (.tbl).

	==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command Section</span> ====		==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command Section</span> ====

	==== <span class="mw-headline"> </span>[[Image:AScontrol XPLORcommand.png]]<br> ====		==== <span class="mw-headline"> </span>[[Image:AScontrol XPLORcommand.png\|492x521px]]<br> ====

	Here is an example AutoStructure [[Media:Controlfile_XPLORrun.txt\|control file]] for an XPLOR run.		Here is an example AutoStructure [[Media:Controlfile_XPLORrun.txt\|control file]] for an XPLOR run.

Jma at 00:15, 14 November 2009

2009-11-14T00:15:29Z

← Older revision		Revision as of 00:15, 14 November 2009
Line 7:		Line 7:
	The control file governs the options used in the execution of the AutoStructure run.  It is recommended that the user sets these options in the control file using the AutoStructure GUI.  The options are found in the Command Section (Figure 1).  Select the XPLOR button.  The calculations are run over a cluster by a shell script called CreateProc using XPLOR-NIH 2.11.2 (Ref. 2).  Typically, we compute 100 structures per cycle (i.e., 4 structures in 25 processors), and keep the best 20 structures (lowest energy) for input into the next round of NOESYASSIGN.  A queue system (i.e., PBS) is chosen for running over the cluster.  The user can select sum or center averaging for treatment of the NOEs.  Hotcy is the number of hot cycles in each XPLOR calculation, and hotad is the number of steps at high temperature.  Additional files in XPLOR format can be added to the structure calculation in this page, including dihedral angle constraints (_dihe.tbl), hydrogen bond constraints (_hbond.tbl) and manual distance constraints (.tbl).		The control file governs the options used in the execution of the AutoStructure run.  It is recommended that the user sets these options in the control file using the AutoStructure GUI.  The options are found in the Command Section (Figure 1).  Select the XPLOR button.  The calculations are run over a cluster by a shell script called CreateProc using XPLOR-NIH 2.11.2 (Ref. 2).  Typically, we compute 100 structures per cycle (i.e., 4 structures in 25 processors), and keep the best 20 structures (lowest energy) for input into the next round of NOESYASSIGN.  A queue system (i.e., PBS) is chosen for running over the cluster.  The user can select sum or center averaging for treatment of the NOEs.  Hotcy is the number of hot cycles in each XPLOR calculation, and hotad is the number of steps at high temperature.  Additional files in XPLOR format can be added to the structure calculation in this page, including dihedral angle constraints (_dihe.tbl), hydrogen bond constraints (_hbond.tbl) and manual distance constraints (.tbl).

	==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command Section </span>~~[[Image:AScontrol XPLORcommand.png]]~~ ====		==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command Section</span> ====

	<br>		==== <span class="mw-headline"> </span>[[Image:AScontrol XPLORcommand.png]]<br> ====

	Here is an example AutoStructure [[Media:Controlfile_XPLORrun.txt\|control file]] for an XPLOR run.		Here is an example AutoStructure [[Media:Controlfile_XPLORrun.txt\|control file]] for an XPLOR run.

Jma at 15:10, 8 November 2009

2009-11-08T15:10:16Z

← Older revision		Revision as of 15:10, 8 November 2009
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	== <span class="mw-headline"> '''Protocol''' </span> ==		== <span class="mw-headline"> '''Protocol''' </span> ==

	The control file governs the options used in the execution of the AutoStructure run.  It is recommended that the user sets these options in the control file using the AutoStructure GUI.  The options are found in the Command ~~page~~ (Figure 1).  Select the XPLOR button.  The calculations are run over a cluster by a shell script called CreateProc using XPLOR-NIH 2.11.2 (Ref. 2).  Typically, we compute 100 structures per cycle (i.e., 4 structures in 25 processors), and keep the best 20 structures (lowest energy) for input into the next round of NOESYASSIGN.  A queue system (i.e., PBS) is chosen for running over the cluster.  The user can select sum or center averaging for treatment of the NOEs.  Hotcy is the number of hot cycles in each XPLOR calculation, and hotad is the number of steps at high temperature.  Additional files in XPLOR format can be added to the structure calculation in this page, including dihedral angle constraints (_dihe.tbl), hydrogen bond constraints (_hbond.tbl) and manual distance constraints (.tbl).		The control file governs the options used in the execution of the AutoStructure run.  It is recommended that the user sets these options in the control file using the AutoStructure GUI.  The options are found in the Command Section (Figure 1).  Select the XPLOR button.  The calculations are run over a cluster by a shell script called CreateProc using XPLOR-NIH 2.11.2 (Ref. 2).  Typically, we compute 100 structures per cycle (i.e., 4 structures in 25 processors), and keep the best 20 structures (lowest energy) for input into the next round of NOESYASSIGN.  A queue system (i.e., PBS) is chosen for running over the cluster.  The user can select sum or center averaging for treatment of the NOEs.  Hotcy is the number of hot cycles in each XPLOR calculation, and hotad is the number of steps at high temperature.  Additional files in XPLOR format can be added to the structure calculation in this page, including dihedral angle constraints (_dihe.tbl), hydrogen bond constraints (_hbond.tbl) and manual distance constraints (.tbl).

	==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command ~~page~~ </span>[[Image:AScontrol XPLORcommand.png]] ====		==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command Section </span>[[Image:AScontrol XPLORcommand.png]] ====

	<br>		<br>
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	1.    Huang, Y.J., Tejero, R., Powers, R. and Montelione, G.T. (2006) A topology-constrained distance network algorithm for protein structure determination from NOESY data, ''Proteins 62'', 587-603.		1.    Huang, Y.J., Tejero, R., Powers, R. and Montelione, G.T. (2006) A topology-constrained distance network algorithm for protein structure determination from NOESY data, ''Proteins 62'', 587-603.

	2.    Schwieters, C.D., Kuszewski, J.J., Tjandra, N. and Clore, G.M.  (2003) The Xplor-NIH NMR molecular structure determination package.  ''J. Magn. Res. 160'', 65-73.		2.    Schwieters, C.D., Kuszewski, J.J., Tjandra, N. and Clore, G.M.  (2003) The Xplor-NIH NMR molecular structure determination package.  ''J. Magn. Res. 160'', 65-73.

	<br>		<br>

Jma at 14:54, 8 November 2009

2009-11-08T14:54:01Z

← Older revision		Revision as of 14:54, 8 November 2009
Line 1:		Line 1:
	== <span class="mw-headline"> '''Introduction''' </span> ==		== <span class="mw-headline"> '''Introduction''' </span> ==

	Here we describe the protocol used for performing XPLOR structure calculations in each cycle of AutoStructure version 2.2.1 (Ref. 1).~~<span class="editsection" />~~		Here we describe the protocol used for performing XPLOR structure calculations in each cycle of AutoStructure version 2.2.1 (Ref. 1).

	== <span class="mw-headline"> '''Protocol''' </span> ==		== <span class="mw-headline"> '''Protocol''' </span> ==
Line 7:		Line 7:
	The control file governs the options used in the execution of the AutoStructure run.  It is recommended that the user sets these options in the control file using the AutoStructure GUI.  The options are found in the Command page (Figure 1).  Select the XPLOR button.  The calculations are run over a cluster by a shell script called CreateProc using XPLOR-NIH 2.11.2 (Ref. 2).  Typically, we compute 100 structures per cycle (i.e., 4 structures in 25 processors), and keep the best 20 structures (lowest energy) for input into the next round of NOESYASSIGN.  A queue system (i.e., PBS) is chosen for running over the cluster.  The user can select sum or center averaging for treatment of the NOEs.  Hotcy is the number of hot cycles in each XPLOR calculation, and hotad is the number of steps at high temperature.  Additional files in XPLOR format can be added to the structure calculation in this page, including dihedral angle constraints (_dihe.tbl), hydrogen bond constraints (_hbond.tbl) and manual distance constraints (.tbl).		The control file governs the options used in the execution of the AutoStructure run.  It is recommended that the user sets these options in the control file using the AutoStructure GUI.  The options are found in the Command page (Figure 1).  Select the XPLOR button.  The calculations are run over a cluster by a shell script called CreateProc using XPLOR-NIH 2.11.2 (Ref. 2).  Typically, we compute 100 structures per cycle (i.e., 4 structures in 25 processors), and keep the best 20 structures (lowest energy) for input into the next round of NOESYASSIGN.  A queue system (i.e., PBS) is chosen for running over the cluster.  The user can select sum or center averaging for treatment of the NOEs.  Hotcy is the number of hot cycles in each XPLOR calculation, and hotad is the number of steps at high temperature.  Additional files in XPLOR format can be added to the structure calculation in this page, including dihedral angle constraints (_dihe.tbl), hydrogen bond constraints (_hbond.tbl) and manual distance constraints (.tbl).

	==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command page </span>[[Image:~~AScontrol_XPLORcommand~~.png]] ====		==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command page </span>[[Image:AScontrol XPLORcommand.png]] ====

	<br>		<br>

	The ~~calculation~~ is best ~~run~~ from the command line in order to perform the structure calculations in parallel.  For example:		Here is an example AutoStructure [[Media:Controlfile_XPLORrun.txt\|control file]] for an XPLOR run.

			== '''Starting a Calculation''' ==

			The AutoStructure run is best initiated from the command line in order to perform the structure calculations in parallel.  For example:
	<pre>/farm/software/AutoStructure/AutoStructure-2.2.1/bin/autostructure -c controlfile_XPLORrun -o testXPLORrun.out -v</pre>		<pre>/farm/software/AutoStructure/AutoStructure-2.2.1/bin/autostructure -c controlfile_XPLORrun -o testXPLORrun.out -v</pre>
	<br>		<br>
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	== '''References''' ==		== '''References''' ==

	1. ~~<br>~~		1.    Huang, Y.J., Tejero, R., Powers, R. and Montelione, G.T. (2006) A topology-constrained distance network algorithm for protein structure determination from NOESY data, ''Proteins 62'', 587-603.

	2.		2.    Schwieters, C.D., Kuszewski, J.J., Tjandra, N. and Clore, G.M.  (2003) The Xplor-NIH NMR molecular structure determination package.  ''J. Magn. Res. 160'', 65-73.

	<br>		<br>

Jma at 06:36, 8 November 2009

2009-11-08T06:36:25Z

← Older revision		Revision as of 06:36, 8 November 2009
Line 1:		Line 1:
	== <span class="mw-headline"> '''Introduction''' </span> ==		== <span class="mw-headline"> '''Introduction''' </span> ==

	Here we describe the protocol used for performing XPLOR structure calculations in each cycle of AutoStructure version 2.2.1 (Ref. 1).<span class="editsection"~~>]<~~/~~span~~>		Here we describe the protocol used for performing XPLOR structure calculations in each cycle of AutoStructure version 2.2.1 (Ref. 1).<span class="editsection" />

	== <span class="mw-headline"> '''Protocol''' </span> ==		== <span class="mw-headline"> '''Protocol''' </span> ==

	The control file governs the options used in the execution of the AutoStructure run.  It is recommended that the user sets these options in the control file using the AutoStructure GUI.  The options are found in the Command page (Figure 1).  Select the XPLOR button.  The calculations are run over a cluster by a shell script called CreateProc using XPLOR-NIH 2.11.2 (Ref. 2).  Typically, we compute 100 structures per cycle (i.e., 4 structures in 25 processors), and keep the best 20 structures (lowest energy) for input into the next round of NOESYASSIGN.  A queue system (i.e., PBS) is chosen for running over the cluster.  The user can select sum or center averaging for treatment of the NOEs.  Hotcy is the number of hot cycles in each XPLOR calculation, and hotad is the number of steps at high temperature.  Additional files in XPLOR format can be added to the structure calculation in this page, including dihedral angle constraints (_dihe.tbl), hydrogen bond constraints (_hbond.tbl) and manual distance constraints (.tbl).~~<span class="editsection" />~~		The control file governs the options used in the execution of the AutoStructure run.  It is recommended that the user sets these options in the control file using the AutoStructure GUI.  The options are found in the Command page (Figure 1).  Select the XPLOR button.  The calculations are run over a cluster by a shell script called CreateProc using XPLOR-NIH 2.11.2 (Ref. 2).  Typically, we compute 100 structures per cycle (i.e., 4 structures in 25 processors), and keep the best 20 structures (lowest energy) for input into the next round of NOESYASSIGN.  A queue system (i.e., PBS) is chosen for running over the cluster.  The user can select sum or center averaging for treatment of the NOEs.  Hotcy is the number of hot cycles in each XPLOR calculation, and hotad is the number of steps at high temperature.  Additional files in XPLOR format can be added to the structure calculation in this page, including dihedral angle constraints (_dihe.tbl), hydrogen bond constraints (_hbond.tbl) and manual distance constraints (.tbl).

	==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command page </span> ~~====~~		==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command page </span>[[Image:AScontrol_XPLORcommand.png]] ====

	[[[Image:~~AScontrol XPLORcommand~~.png]]

	<br>		<br>

Jma at 05:53, 8 November 2009

2009-11-08T05:53:31Z

← Older revision		Revision as of 05:53, 8 November 2009
Line 1:		Line 1:
	== <span class="mw-headline"> '''Introduction''' </span> ==		== <span class="mw-headline"> '''Introduction''' </span> ==

	Here we describe the protocol used for performing XPLOR structure calculations in each cycle of AutoStructure version 2.2.1 (Ref. 1).		Here we describe the protocol used for performing XPLOR structure calculations in each cycle of AutoStructure version 2.2.1 (Ref. 1).<span class="editsection">]</span>

	== ~~<span class="editsection">[[[../../../../index.php?title=CYANA_Structure_Calculations_Using_AutoStructure&action=edit&section=2\|edit]]]</span>~~ <span class="mw-headline"> '''Protocol''' </span> ==		== <span class="mw-headline"> '''Protocol''' </span> ==

	The control file governs the options used in the execution of the AutoStructure run.  It is recommended that the user sets these options in the control file using the AutoStructure GUI.  The options are found in the Command page (Figure 1).  Select the XPLOR button.  The calculations are run over a cluster by a shell script called CreateProc using XPLOR-NIH 2.11.2 (Ref. 2).  Typically, we compute 100 structures per cycle (i.e., 4 structures in 25 ~~nodes~~), and keep the best 20 structures (lowest energy) for input into the next round of NOESYASSIGN.  A queue system (i.e., PBS) is chosen for running over the cluster.  The user can select sum or center averaging for treatment of the NOEs.  Hotcy is the number of hot cycles and hotad is the number of steps at high temperature.  Additional files in XPLOR format can be added to the structure calculation in this page, including dihedral angle constraints (_dihe.tbl), hydrogen bond constraints (_hbond.tbl) and manual distance constraints (.tbl).		The control file governs the options used in the execution of the AutoStructure run.  It is recommended that the user sets these options in the control file using the AutoStructure GUI.  The options are found in the Command page (Figure 1).  Select the XPLOR button.  The calculations are run over a cluster by a shell script called CreateProc using XPLOR-NIH 2.11.2 (Ref. 2).  Typically, we compute 100 structures per cycle (i.e., 4 structures in 25 processors), and keep the best 20 structures (lowest energy) for input into the next round of NOESYASSIGN.  A queue system (i.e., PBS) is chosen for running over the cluster.  The user can select sum or center averaging for treatment of the NOEs.  Hotcy is the number of hot cycles in each XPLOR calculation, and hotad is the number of steps at high temperature.  Additional files in XPLOR format can be added to the structure calculation in this page, including dihedral angle constraints (_dihe.tbl), hydrogen bond constraints (_hbond.tbl) and manual distance constraints (.tbl).<span class="editsection" />

	==== ~~<span class="editsection">[[[../../../../index.php?title=CYANA_Structure_Calculations_Using_AutoStructure&action=edit&section=3\|edit]]]</span>~~ <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command page </span> ====		==== <span class="mw-headline"> Figure 1:  AutoStructure Control File:  Command page </span> ====

	[~~[../../../../../../wiki/File:AScontrol_CYANAcommand.png\|~~[[Image:~~AScontrol_XPLORcommand~~.png~~]]<br>~~]]		[[[Image:AScontrol XPLORcommand.png]]

	<br>		<br>

	The calculation is best run from the command line in order to perform the structure calculations in parallel.  For example:		The calculation is best run from the command line in order to perform the structure calculations in parallel.  For example:
	<pre>/farm/software/AutoStructure/AutoStructure-2.2.1/bin/autostructure -c controlfile_XPLORrun -o testXPLORrun.out -v</pre>		<pre>/farm/software/AutoStructure/AutoStructure-2.2.1/bin/autostructure -c controlfile_XPLORrun -o testXPLORrun.out -v</pre>
			<br>

			== '''References''' ==

	~~== '''References''' ==~~		1. <br>

	1. <br>

	2.


			2.

			<br>

			<br>

	-- JimAramini - 07 Nov 2009		-- JimAramini - 07 Nov 2009