[gmx-users] How to use -tablep mdrun option?

Marcelo Lopez shonytolengo at gmail.com
Fri Apr 27 15:07:02 CEST 2012

Hi all,

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.

Marcelo Lopez.

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