[gmx-users] Temperature for different groups

Mark Abraham Mark.Abraham at anu.edu.au
Wed Sep 21 17:30:30 CEST 2011

On 22/09/2011 1:22 AM, Marcelino Arciniega Castro wrote:
> Hi everybody,
> I have a small question. I read somewhere that for a better performance on coupling the Temperature of a system is better do it by dividing the system in groups, let say protein and solvent, and coupling them to the same target temperature. Is it remaining true for other integrator than md, e.g. sd.

I don't know about SD, but conventional advice about T coupling may well 
be out of date. Do check out the GROMACS manual section, and 
particularly its reference 33.


More information about the gromacs.org_gmx-users mailing list