[gmx-users] non-global thermostatting

Justin Lemkul jalemkul at vt.edu
Tue Jul 31 22:04:05 CEST 2018

On 7/31/18 3:44 PM, Alex wrote:
> Hi all,
> Quick question: usually I use global thermostats in GMX, but would like to
> try a scheme, in which only water is being explicitly thermostatted, while
> everything else is thermalized via its interactions with water.
> Would setting "tc-grps             =  SOL" be sufficient in this case? My
> strong guess is that this is correct, but need to double-check.

No, as all atoms have to be specified within some group. But you can 
disable thermostatting on a given group by setting tau_t = -1.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


More information about the gromacs.org_gmx-users mailing list