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

[Justin A. Lemkul]

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

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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