[gmx-users] tabulated potential and long range pressure correction

Adrien Leygue adrien.leygue at gmail.com
Mon Dec 3 17:17:56 CET 2007

Dear Gromacs users,

I am using Gromacs on a system for which I have modified LJ
interactions which i have to treat using fully tabulated potentials.

-Electrostatics are handled using PME.

-I have User for vdwtype in my mdp options, several energy groups and
matching table_X_Y.xvg  files for the modified Vdw interactions.

After reading the Gromacs manual I still do not understand if Gromacs
can compute the long-range (beyond cut-off) dispersion correction for
pressure and energy when using fully tabulated potentials. If Gromacs
can do that then how is this implemented from the tabulated potential:
how far do I have to tabulate, what is the influence of the
table_extension parameter,....?

Let's say that my potential between species X and Y is V(r) and the
columns 4 to 7 of table_X_Y.xvg are: V(r)  V''(r) V(r) V''(r)
For the non bonded parameters I can use  0 1 or 1 0. But is this
equivalent for computing the dispersion correction?

Thanks for your help/comments


Adrien Leygue

Department of Materials Science and Engineering
School of Chemical Engineering
National Technical University of Athens
9 Heroon Polytechniou Street
Zografou Campus, Athens 157 80,
Tel/Fax: +30210 772-3112

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