Re: [gmx-users] tpic run option - potential energy meaning

Hi João I thought that the meaning of "epot" is the one you point out in your mail. So, I'm also a surprised about your test. The first thing that came to me mind is on the way you calculate the energy with a "single" steepest descent step. In your mdp file, did you use "nsteps=1" or "nst

[gmx-users] tpic run option - potential energy meaning

Dear all, I have some questions about the energy calculated with the tpic integrator implemented in gromacs. I've been using the GMX_TPI_DUMP and -debug options as well as looking into the code in order to figure this out. At some point, in the do_tpi function, the do_force function is called to