Firstly, what are the possible errors/artifacts caused by masking "the energy leakage problem with the thermostat" in this case?
Secondly, are there any other mdp setting that I can try to make the mixed precision gromacs NVE run have conserved energy over 100 ns ? (and... is it because of some errors that I made in my systems that make the NVE run not conserved in energy?) The NVE has the following statistics. Statistics over 2747281 steps [ 0.0000 through 1373.6400 ps ], 4 data sets All statistics are over 274729 points Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Disper. corr. -3961.13 0 0 2.60178e-09 (kJ/mol) Total Energy -309939 160 337.76 478.828 (kJ/mol) Temperature 300.292 0.24 1.49289 0.631428 (K) Pressure -64.5409 4.7 148.779 25.1326 (bar) -- 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.
