Dear community, I am currently running REMD with reaction field. I started with the berendsen thermostat, and my md average temperatures were 10 to 15K warmer than the ones specified in the input file. I had thermostat time coupling constants of 0.1 for the protein and 0.4 for the solvent, that I did not want to change. I tried playing with the cutoff (originally set to 1.4nm) and frequence of neighbour list update, and finally, with the former set to 2.5nm, had satisfying results.. Changing for the Nose-Hoover thermostat, I obtained satisfying results without having to increase the cutoff.. Is there any explanation for that? Thank you very much for your help!! And many thanks to Berk and David, for all their help on that coul-LR term !! Pascal ******************************************************************************* Pascal Baillod (PhD student) ******************************************************************************* Swiss Federal Institute of Technology EPFL Tel: +41-(0)21-693-0322 Institute of Chemical Sciences and Engineering , Fax: +41-(0)21-693-0320 Laboratory of Computational Chemistry and Biochemistry [EMAIL PROTECTED] Room BCH 4121, Avenue Forel, http://lcbcpc21.epfl.ch CH-1015 Lausanne ******************************************************************************* _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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/mailing_lists/users.php
