[gmx-users] V-rescale fatal error

[Adriana Garro]

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.*

*Regards,*


*Adriana*


*.
*

***********************************************************
Dra. Adriana  Garro
Química Medicinal
Facultad de Química, Bioquímica y Farmacia
Universidad Nacional de San Luis
IMIBIO-CONICET
San Luis, Argentina

Tel..............:+54 266 4424689  int 1716
e-mail...: adgarro at unsl.edu.ar
e-mail...:  adrianagarrosl at gmail.com


**********************************************************