Hi Chitrita, > I am not very clear about the parameters used in mdp files. So I am sending > the mdp file here.
This is of course vital when performing simulations. Do read up on these things. This is the part of the .mdp file that determines the how and what of temperature coupling: > ; Berendsen temperature coupling is on > Tcoupl = V-rescale > tau_t = 0.1 0.1 > tc_grps = Protein SOL > ref_t = 300 300 It says that you have two groups for temperature coupling: protein and solvent. It doesn't say ions anywhere (and it shouldn't actually). You may want to use Protein and Non-Protein. Check the archives and the wiki on the how and what. Cheers, Tsjerk -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
