Dear Help, I am trying to run REMD simulations and found couple of interesting discussions on GROMACS mailing list regarding ensembles which can be used during REMD.
I will be running REMD of small peptide in explicit solvent and I am confused about gen_temp and gen_vel parameters for these simulations below: 1. NPT ensemble at 310 K to get density right. What should be the parameters gen_vel and gen_temp set to? 2. Equilibration at each temperature -NVT ensemble. Although equilibration run will be carried out for a reference temperature range, should the gen_temp still be set to 310K? 3. Replica exchange -What should be gen_temp and gen_velocity set to? Many thanks, Neha -- Regards, Dr. Neha S. Gandhi, Curtin Research Fellow, School of Biomedical Sciences, Curtin University, Perth GPO U1987 Australia LinkedIn Research Gate -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
