[gmx-users] user defined potential function for 1-4 interaction
M Hafizur Rahman
mhrahman at dal.ca
Fri Oct 9 00:10:39 CEST 2009
I posted this earlier but did not get any help I really need to slove this
What should be the way to pass a formatted table for the 1-4 interaction
for two or more different groups? Reading page 150 and 180 of manual 4.0,
understand user defined potential functions can be passed for many groups
using energygrp_table in .mdp file but nothing is clearly mentioned
regarding pair interaction
I have two grps for 1-4 interactions MTN and SFT.
mdrun command includes:
-table table.xvg -tablep pair.xvg
.mdp file contains,
energygrps = MTN SFT
energygrp_table: MTN MTN MTN SFT
I passed three tables for pair interaction in the
name pair.xvg, pair_MTN_MTN.xvg and pair_MTN_SFT.xvg.
I see the later two tabels are not recognized. If pair_MTN_MTN.xvg and
pair_MTN_SFT.xvg are not supplied GROMACS donot issue any warning.
I am afraid that I failed to submit separate table for pair interaction
properly in this way.
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