[gmx-users] Water molecule near protein surface cannot be settled.
addiw7 at googlemail.com
Mon Aug 11 11:32:40 CEST 2014
Dear Gromacs experts,
I have encountered quite annoying problem again. When I try either
minimization or NVT dynamics of my solvated protein system I get message
step -1: Water molecule starting at atom 16281 can not be settled.
It is for couple of water molecules. I have checked visually where these
molecules are and for minimization they are near surface of protein (not
buried inside). I attach the link for *gro, *top, *log and other files.
What can I do about it?
More information about the gromacs.org_gmx-users