[gmx-users] g_energy -fee -f2
periole at inka.mssm.edu
Thu Sep 18 21:12:01 CEST 2003
Sorry, I have not been clear. I think that the -f2 option actually gives the
the energy values in the B state whereas the -f would discribe state A.
So what I meant by run two simulations is that you probably (I've never
done that with gromacs) have to run state A and rerun the trajectory
with the perturbation and thus generate the -f2 file (state B).
More information about the gromacs.org_gmx-users