[gmx-users] user defined potential function for 1-4 interaction

M Hafizur Rahman mhrahman at dal.ca
Thu Oct 8 02:47:40 CEST 2009

Hi All:
I have two separate problems for this subject.
1) What should be the way to pass a formatted table for the 1-4 interaction 
for two different groups? Reading  page 150  and 180 of manual 4.0, I 
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.
I would write -tablep pair.xvg in mdrun command and pass three tables in the 
name pair.xvg,  pair_MTN_MTN.xvg and  pair_MTN_SFT.xvg.
I recognized the later two talbels are not recognized. Then, what should be 
the correct way.

2) If the same user defined potential function (in a table format) for 1-4 
interaction and non-bonded interaction can be used how the potential 
fuanction can be scaled down for 1-4 interaction. I tried changing 
parameters in [ pairtypes ] but it appears, I got similar distribution and 
shape for 0, .5 and 1 scale.

Any kind of help will be greatly appreciated.

M. H. Rahman

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