[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

Hi all:
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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