Thanks Florian and Mark for your replies. I have run the simulation for longer (one order of magnitude longer, i.e. 1 ns) and what I get now is that the 'conserved energy' follows its drift linearly. Now, of course, we are speaking about 1.2% drift/ns in the value of the energy, which seems quite substantial.
http://gromacs.5086.n6.nabble.com/file/n4981453/equil_nvt.png Second, I have compiled and run with double precision. Although the value for the conserved energy is slightly different, the slope of E vs time is essentially identical. -- View this message in context: http://gromacs.5086.n6.nabble.com/NVT-conserved-energy-lysozyme-tp4980918p4981453.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
