[gmx-users] Need help with pabulated non-bonding potential tablep file
shonytolengo at gmail.com
Fri Apr 13 04:41:50 CEST 2012
Hi all: I'm trying to run a coarse grained system with 3 different
kind of particles, lets call them "A", "B" and "C", and the
interactions between them are set by means of 3 tabulated potentials
(not LJ, totally customized ones). I want to introduce 1-4
interactions with the -tablep optional argument of mdrun. I don't
1) How exactly to write one tablep.xvg file? 3 or 4 values for each
pair? For example, for the atom indexes 1 and 5, must I write
1 5 0.0 0.0
1 5 0.0
2) mdrun expects the indexes and 1 or 2 values?
3) What's the meaning of the value/s at the right of the 2 indexes for
a not LJ tabulated potential?
4) The pair interactions are scaled or set to zero when using
tabulated non-bonding potentials? I need to set them zero...
Thank you in advance.
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