Difference between revisions of "equiCHARMM.pl"

Revision as of 00:53, 1 August 2009

Usage

usage:    equiCHARMM.pl [options] PDBfile
options:  [-prefix filename] [-logs] [-trajs] [-cmds]
          [-par CHARMMparams]
          [-cons [ca|cb|cab|heavy] refpdb|self min:max[_force][=...]]
          [-fixsolute] [-densitysteps value]
          [-equi temp:steps[=temp:steps]]
          [-cubicbox] [-octabox] [-cutoff value]
          [-neutralize] [-addions concentration]
          [-[no]center]
          [-custom file]
          [-verbose]

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Description

Options

-help: usage information
-prefix name: prefix for output files
-logs: generate CHARMM log files at each stage
-trajs: generate trajectory files at each stage
-cmds: generate CHARMM input files at each stage

@@ Line 10: / Line 10: @@
 ; -help : usage information
+; -prefix name : prefix for output files
+; -logs : generate CHARMM log files at each stage
+; -trajs : generate trajectory files at each stage
+; -cmds : generate CHARMM input files at each stage
 == Examples ==