[gmx-users] segmentation fault
jalemkul at vt.edu
Wed Mar 7 13:39:09 CET 2018
On 3/7/18 6:11 AM, spss4 at iacs.res.in wrote:
> Hii all
> I am trying to simulate biomolecule in Guanidinium chloride in
> AMBER99sb-ildn force field. I have prepared the topology of GdmCl taking
> the parameters from ffbonded.itp and ffnonbonded.itp. It goes well in
> energy minimization step but in NVT step files are generated and shows
> segmentation fault(core dumped). How to solve this problem?
> I have verified the topology of GdmCl by matching the density with the
> experimental density. My another question is that should I proceed
> with the
> topology by matching density only? Looking for some suggestions.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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