Minimizing a structure using OPTIM and CHARMM

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Revision as of 18:31, 4 February 2013 by import>Jmc49 (Created page with "ENDHESS UPDATES 10000 BFGSCONV 1.0D-6 BFGSMIN 1.0D-6 CONVERGE 1.0D-6 BFGSSTEPS 60000 DEBUG MAXERISE 1.0D-4 1.0D0 STEPS 400 CHARMMTYPE toph19_eef1_perm.inp param19_eef1_perm.inp C…")
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ENDHESS UPDATES 10000 BFGSCONV 1.0D-6 BFGSMIN 1.0D-6 CONVERGE 1.0D-6 BFGSSTEPS 60000 DEBUG MAXERISE 1.0D-4 1.0D0 STEPS 400 CHARMMTYPE toph19_eef1_perm.inp param19_eef1_perm.inp CHARMM ... the usual charmm stuff, but making sure that start.crd is the file from which the coordinates are read in, for example: OPEN UNIT 20 NAME start.crd READ CARD ...

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