[gmx-users] how to optimize hydrogen bonds before simulation?

Justin A. Lemkul jalemkul at vt.edu
Thu Mar 29 19:52:11 CEST 2012

Albert wrote:
>   Hello:
>   I am wondering is it possible to optimize hydrogen bonds network 
> before simulation? I've got some crystal solvent in the system and I 
> would like to optimize the hbond network even before building a solvent 
> system.

Provided the starting configuration does not require large changes, simple 
energy minimization will generally take care of such things.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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