[gmx-users] Molecule specific explosion
mark.j.abraham at gmail.com
Sun Apr 26 10:08:17 CEST 2015
Look at the whole molecule topology. Don't ignore any warnings.
On 26/04/2015 9:38 am, "Eric Smoll" <ericsmoll at gmail.com> wrote:
> Hello Gromacs Users,
> I have constructed a multi-component solution and, during energy
> minimization, one molecule type is radically deforming under ~ 0.2 ps. All
> molecules of this type "explode" simultaneously. Looking over the topology,
> all the atoms in this molecules appear to have correct forcefield
> assignments. I am writing to ask if anyone might have a suggestion on how I
> can identify the origin of this problem.
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