[gmx-users] Selectively minimze Hydrogens

Justin A. Lemkul jalemkul at vt.edu
Thu May 24 23:09:15 CEST 2012

On 5/24/12 2:19 PM, Kartheek wrote:
> Hi all,
>             I am trying to minimize a system containing DNA+protein, I just want to energy minimize hydrogen atoms for 500 steps , while the rest of the structure is kept fixed. How can i do it in gromacs. Please suggest me a way.

Have a look in the manual section regarding position restraints and/or freezing 



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


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