Hello, I am using NPT simulation for water - spce model (opls-aa force field). I have the reference pressure set at ref_p = 1.0 bar. I checked the average pressure using g_energy and it is 2.81972 bar.
Why there increase in pressure? For NVT simulatin I get the value around average pressure 710.685 bar. I am running the simulation at 295 k and average temp. is 294.98 K which look ok. Can you tell why there is increase in pressure for NPT and why there is so high value of pressure in NVT. I am using gromacs version 4.0.7. Thanks Nilesh -- 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
