[gmx-users] tabulated potential and long range pressure correction
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
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
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
More information about the gromacs.org_gmx-users