[gmx-users] NVT NPT restrains
jalemkul at vt.edu
Wed Feb 21 01:33:48 CET 2018
On 2/20/18 4:47 PM, Ahmed Mashaly wrote:
> Hi Justin
> I see the point of restraining heavy atoms in NPT.The problem is that; no posre are included in the top file generated by Acpype, any suggestion to overcome that? Kind Regards,Ahmed
Write in the directive yourself or generate it with genrestr.
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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