[gmx-users] Need help with tabulated non-bonding potential tablep file
shonytolengo at gmail.com
Mon Apr 23 14:54:35 CEST 2012
I get no answer so I insist... ¿Do my questions gets in to the email list?
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
Or must I write the atom labels?:
A B 0.0 0.0
2) Must I put only one tablep.xvg file with all the pairs or must I
make one separated table for each kind of 1-4 interaction? For
tablep.xvg (with all the interactions)
tablep.xvg, tablep_A_A.xvg, tablep_B_B.xvg, tablep_A_C.xvg, ......
3) mdrun expects the indexes and 1 or 2 values?
4) What's the meaning of the value/s at the right of the 2 indexes for
a not LJ tabulated potential?
5) 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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