[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
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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