On Mon, 2010-11-08 at 21:18 +0100, Pouya Partovi wrote: > Thanks Bartek. Do you have any idea why the final total energies in .out and > .MDE files are different?
I don't know... All I could suggest is looking up in the source code what is the formula for the energy(ies) that go(es) to the outfile and what is output to the MDE file... Cheers, Bartek
