Dear Moeed: Please run the simulation with the same input files that I edited for you. It is impossible to resolve any difficulty if you change the parameters so vigorously. The equilibration stage should be rather long for polymers, be always careful about that.
Be sure, the run was performed with 8 chains. But probably you did not take your total energy per MOLE as I did (please see the designations on my plot). Vitaly Dr. Vitaly Chaban > Dear Dr.Vitaly Chaban > > I ran the simulation with PME for a short time ,36ps and noticed > electrostatic energy is converging to a 1200 which is close to what I got > with shift function. total enerfy is around 14000 which is very far from > what you got. Kinetic energy per se is around 7000 while you obtained a > total energy of 2000 Kj/mol. I am curious why results are not the same. Are > you sure you did the simulation with 8 molecules and not with a single > chain? > > Sorry to have bothered you.. > Moeed -- 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/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/mailing_lists/users.php
