[gmx-users] fullerene crashes during energy minimization

[Tamas Karpati]

Dear Rahul,

On Tue, Jun 2, 2015 at 1:08 PM, Rahul verma <rv010686 at gmail.com> wrote:
> Dear Gmx Users,
>
> I obtained topology files for fullerene from ATB website in order to
> simulate
> water confined in fullerene.However on energy  minimization the fullerene
> undergoes
> complete structural changes.How should I take this up so that the structure
> of fullerene
> remains same during energy minimization and further steps.
>
> Regards
> Rahul
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Try using greater box size. Your structure will, on the other hand, be change
during optimization -unless already optimized at the same level of theory.

HTH,
  toma