Hi all, I had this problem.When i finished run the equilibration part which is the NPT part, and the time for this equilibration takes is about 500ps. In here,i use the pressure 1 bar and the temperature is 300K, But when i run the command g_energy to check the pressure of the system, the value is negative but the others result is okay.
Then i just continue the equilibration.gro to proceed with my md production. And the result for the pressure is 1.5 something and its almost 2 bar for average. Is it normal for that? -- Best Regards, Nur Syafiqah Abdul Ghani, Theoretical and Computational Chemistry Laboratory, Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor. alternative email : syafiqahabdulgh...@gmail.com -- 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
