Quoting Olga Ivchenko <olga.ivche...@gmail.com>: > Dear gromacs users, > > I want to heat system from 0K till 300K. Than do equilibration dynamics in > water. I can not find any .mdp files where the system is gradually heated > from initial temperature (0K) till needed temperature. I can only find NVP > and NVT equilibration dynamics. Please can you advice me on this? >
Please read in the manual about simulated annealing. There is even an example in the online manual (manual.gromacs.org). -Justin > best, > Olga > ======================================== Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
