Hello Users I have equilibrated a protein solvent system using NVT ensemble and V - rescale thermostat. Target temperature was 300 K.
Now I want to establish a temperature gradient in my system as follows : 1. Use Two Berendsen thermostats separately for Protein and Non Protein grps. Protein grp , T = 400 K Non protein grp, T = 300 K. Run in NVT for 100 ps. 2. Then remove thermostat from Protein grp. But keep thermostat for Non Protein grp. Run in NVT for 500 ps. I hope that the protein will come down or relax to 300 K. Is the above scheme feasible ? I have not yet tried. I use COM motion removal for the whole system. Thanks & Regards Agnivo Gosai Grad Student, Iowa State University. -- 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.
