Dear All,
I have been trying to do NPT equilibration for 100 ps. I have tried with different tau_p like from 0.5 to 2 and my reference pressure is 1 bar. Since I am continuing from 20 ps NVT equilibrated configuration, in npt.mdp I have written init_step = 10000 (10000*0.02 fs = 20 ps). But instead of doing all this I am not able equilibrate to 1 bar. Is there any thing wrong in my formalism. Please let me. Thank you in advance.
-- 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
