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13 lines
383 B
13 lines
383 B
source leaprc.gaff |
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loadamberparams /opt/conda/dat/leap/parm/frcmod.ions1lm_iod |
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loadoff ../urea/URA.lib |
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loadamberparams ../urea/urea.frcmod |
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loadoff ../amoniak/AMK.lib |
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loadamberparams ../amoniak/amoniak.frcmod |
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loadoff ../air/air.lib |
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loadamberparams ../air/air.frcmod |
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SYSTEM = loadpdb system_init.pdb |
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list |
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saveamberparm SYSTEM system.prmtop system.inpcrd |
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savepdb SYSTEM system.pdb |
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quit
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