[gmx-users] energy_increase_NVE_run

[Durba Roy]

Hi Gromacs Users,

I am trying to run a NVE simulation of a single dye molecule jumping 
from state S0 to state S1. I have starting coordinates and velocities 
from a previous NPT run of the same system at S0, however, the charges 
are new, that of S1. I didnot generate any Maxwell-velocity for the NVE 
run and followed the instructions that rlist should be ~0.3 nm larger 
than rcoulomb and rvdw.  I also increased Lincs_iteration value and the 
table extension.  Please note that I am using a tabulated interaction 
potential for a particular dihedral.

The problem is, an increasing total energy during the NVE run and the 
molecule collapses followed by segmentation fault. However, the S0-S1 
jump sim runs fine in NPT ensemble.

Also, when I use null potential for the dihedral the NVE job runs fine.
Kind of confused and will really appreciate your help.

Thanks,
Durba