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...: adga...@unsl.edu.ar e-mail...: adrianagarr...@gmail.com ********************************************************** -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
