[gmx-users] Gromacs tabulated potentials for CG models
das.sudip37 at gmail.com
Tue Jun 19 10:58:11 CEST 2018
I want to use Gromacs to simulate my coarse-grain model. Our group
developed the coarse-grain parameters for the system of interest. The
non-bonded parameters are having a different potential form for different
pairs. I came across a documentation (
where we can use a different potential form in a simulation. Here I am
attaching the itp file.
While I am running the NVT equilibration on the system using 4 cores, the
simulation is running fine, but when I am using the same configuration on
more than 4 cores, I am getting an error saying that,
1 of the 35535 bonded interactions could not be calculated because some
atoms involved moved further apart than the multi-body cut-off distance
(1.4 nm) or the two-body cut-off distance (1.4 nm), see option -rdd, for
pairs and tabulated bonds also see option -ddcheck
I want to know how to rectify this problem.
Eagerly, waiting for your reply.
Thanks in advanced.
C/o. Prof. S. Balasubramanian
Molecular Simulations Lab
Chemistry and Physics of Materials Unit (CPMU)
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)
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