[gmx-users] V-rescale fatal error
jalemkul at vt.edu
Wed Mar 20 00:02:36 CET 2019
On 3/19/19 6:30 PM, Adriana Garro wrote:
> Dear all,
> I am performing MD simulations on a small system:
> peptide (9 residues) + TFE + Water + CL to finally evaluate the peptide
> secondary structure in this solvent mix. When a try to equilibrate the
> system, nvt, I get a fatal error
>> * The v-rescale thermostat was called with a group with #DOF=2.999250, but
> *>* for #DOF<3 only integer #DOF are supported
> I have found that it's a bug but I don't know how I should proceed to
> avoid this.
> My temperature coupling groups are (from nvt.mdp file):
> * Temperature coupling is on
> Tcoupl = V-rescale
> tc-grps = protein TFE sol CL
> tau_t = 0.1 0.1 0.1 0.1;
> ref_t = 300 300 300 300; *
> * I could not find much **information about it online.*
Do not couple everything separately. "Protein Non-Protein" should work
fine in most cases.
under "What not to do"
Justin A. Lemkul, Ph.D.
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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