[gmx-users] How to freeze groups

Justin A. Lemkul jalemkul at vt.edu
Wed May 11 21:52:42 CEST 2011

Elisabeth wrote:
> Hello,
> Can anyone suggest some tutorials or sample top files for simulations 
> involving freezing of groups? I dont see much info in chapter 5 of manual.

You're looking in the wrong place - freezing is not handled in the topology. 
Use the freezegrps .mdp keyword with a group of your choice.  The group may 
require a custom index group if it is one of the non-standard ones.

Try manual section 7.3.24.



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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