Thanks for the tip about nstlist, I will make good use of it. I also tried the NPT and the NVT ensembles with different temperatures and pressures, and I always had blow-up and large energies. Now I tried decreasing the time step up to 10 times, but still have blow-up problem and the potential energy at the start of the MD is 1E10 times larger that after minimization. Most often the contraints give problems, but I have read that it is normal and it makes sense. Just in case, I tried different lincs parameters, and also shake instead, but always with the same result.
Is there any other thing I can check? Thanks for your advice -- View this message in context: http://gromacs.5086.n6.nabble.com/Potential-energy-from-a-previous-configuration-mismatch-tp5003352p5003385.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
