[gmx-users] energy group tables
Humberto Saint-Martin
xibastmp at gmail.com
Mon Nov 25 18:53:20 CET 2013
Hi, Chandan,
Within the *.mdp file you have to write the pairs without hyphens. Following
your example, if you
specify
energygrps = A B C
then the tables should be declared as folows:
energygrp_table = A A A B A C B C C C
Needless to say, the corresponding tables should be present in the
directory:
table_A_A.xvg
table_A_B.xvg
table_A_C.xvg
table_B_C.xvg
table_C_C.xvg
Hopefully this helps.
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