[gmx-users] NVT NPT restrains

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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