[gmx-users] non-global thermostatting
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.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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