[gmx-users] How to use -tablep mdrun option?
shonytolengo at gmail.com
Fri Apr 27 15:07:02 CEST 2012
I'm trying to run a coarse grained system with tabulated non-bonding
potentials for 3 kind of particles. I need to set all the 1-4
interactions to zero but I can't find in the manual or elsewhere hot
to construct the tables for the -tablep option of mdrun.
I've readed a thread in the mailing list but still the information I
get is uncomplete... (the manual says absolutely NOTHING!)
1) In these tables, do I specify the index number of every 1-4 pair or
only the labes of the groups involved? Followed by the C6 and C12
For example, for the atom index 1 and 5 (energy groups A and B), one
tablep*.xvg file must contain this
1 5 0.0 0.0
or this (valid for all the AB 1-4 pairs?)?
A B 0.0 0.0
I ask... And still something is missing?
The system has no charges, do I say this too in every tablep*.xvg file? how?
Thank you in advance, any help will be highly appreciated.
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