[gmx-users] User tabulated potentials with cutoff-scheme = verlet, GROMACS 5.0.1 and 5.0.2
francesco.mambretti at studenti.unimi.it
Thu Oct 2 12:25:09 CEST 2014
Dear all, I am a student in Physics at Milan University. For my thesis, I
should run a simulation of a binary liquid mixture of Argon and Krypton.
Until now, I have been learning how to use GROMACS (version 5.0.1 and, since
yesterady, 5.0.2) essentials, and my simulations were all based on LJ
potential, and all was fine.
Now I want to use a tabulated potential, that is a more detailed potential,
different in form from LJ, taken from literature.
I followed the steps of the instructions on GROMACS website
and the attached pdf, but it doesn't work.
I ought to use cutoff-scheme = verlet (because the "group" scheme does not
make sense, because my system has no charge), but I receive these errors
ERROR 1 [file Aziz.mdp]:
With Verlet lists only cut-off and PME LJ interactions are supported
ERROR 2 [file Aziz.mdp]:
With Verlet lists only cut-off, reaction-field, PME and Ewald
electrostatics are supported
Aziz.mdp is my mdp file, that contains the instructions coulombtype = User
and vdwtype = User.
What am I missing?
Or it is true that GROMACS is not able to use user-defined potentials with
verlet's cutoff? This would be a serious handicap for this code!
Am I forced to use charge groups?
Thanks in advance,
Francesco Mambretti - University of Milan - LCP (Parallel Computing Lab)
More information about the gromacs.org_gmx-users