Dear GMX Users I want to run NVT equilibration and NPT equilibration (after NVT) and want to increase temperature gradually i.e. from 0 to 300 K over 100 ps, but I have some questions about this process: when I use simulated annealing in NVT as following annealing_time = 0 15 30 45 60 80 100 annealing_temp = 0 50 100 150 200 250 300 I don't know how to change gen_temp. Should gen_temp be 0 or 300 K?
At the first time, I did not use simulated annealing. I prepared 7 mdp files that in the first mdp file, I set nsteps=0, gen_temp=0, ref_t=0, then I use the output from first NVT equilibration for the second input. I repeat this to reach 300 K (in the second step nsteps=7500(*0.002=15), gen_temp=50, ref_t=50). I 'm not sure whether this process is correct? Could you please help me? Thanks for your time and consideration. Best Regards Kiana -- 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.
