Hi Severio
Interesting question. I do not think a new equilibration is strictly
needed, but I would do a short one anyways
Adrian
On 4/15/26 6:04 AM, saverio lemme via AMBER wrote:
> [External Email]
>
> Hi,
> I prepared a complex of two proteins, performed the relaxation
> of explicit water system according to tutorial 13, and then applied
> HMR according to tutorial 12.
> Since a change was made to the masses of some atoms, is a
> new relaxation step necessary?
> If so, is there a tutorial or suggestions for performing it?
> Probably a relaxation with fewer steps?
>
> Thanks.
>
> Saverio Lemme
>
>
>
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--
Dr. Adrian E. Roitberg
Frank E. Harris Professor
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Wed Apr 15 2026 - 07:00:03 PDT
