[gmx-users] NVT NPT restrains

Justin Lemkul 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.
Assistant Professor
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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