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gezelter |
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# Input file for gengetopt --generates cmdline.c and cmdline.h |
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# for parsing command line arguments useing getopt and getoptlong. |
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# gengetopt is available from: |
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# http://www.gnu.org/software/gengetopt/gengetopt.html |
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package "shaper" |
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version "0.99" |
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defgroup "ForceField" groupdesc="A Force Field must be specified" yes |
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# Options |
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chrisfen |
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option "bandwidth" b "The step detail for the potential grids - typically a power of 2" int default="8" no |
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option "tolerance" t "The tolerance for recognition of spherical harmonic terms" double default="0.01" no |
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groupoption "charmm" c "Use CHARMM 27 parameters" group="ForceField" |
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groupoption "amber" a "Use Amber99 parameters" group="ForceField" |
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groupoption "lj" l "Use Lennard-Jones parameters" group="ForceField" |
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groupoption "gaff" g "Use GAFF parameters" group="ForceField" |
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groupoption "opls" o "Use OPLS/AA parameters" group="ForceField" |
