[gmx-users] mismatch between energies of sequential minimization runs

Hi, I am running 2 sequential minimizations with the same mdp file. As expected the second minimization stops in step zero and the resulting structures of the 2 minimization runs are identical (RMSD=0.0). But, the energies of the last step of the first minimization (step 14) and the zero step o

Re: [gmx-users] mismatch between energies of sequential minimization runs

On 17/02/2011 6:47 PM, Efrat Noy wrote: Hi, I am running 2 sequential minimizations with the same mdp file. As expected the second minimization stops in step zero and the resulting structures of the 2 minimization runs are identical (RMSD=0.0). But, the energies of the last step of the first m