Re: [gmx-users] Different energy using the identical tpr file

2013-04-19 Thread Mark Abraham
On Fri, Apr 19, 2013 at 3:30 AM, Fahimeh Baftizadeh < fahimeh.baftiza...@googlemail.com> wrote: > Hello, > > I have a 2 tpr files which are identical. This is true only if gmxcheck agrees with you :-) > Then I am doing a single step MD > (I put n_step=0) simulation just to compute the total en

[gmx-users] Different energy using the identical tpr file

2013-04-18 Thread Fahimeh Baftizadeh
Hello, I have a 2 tpr files which are identical. Then I am doing a single step MD (I put n_step=0) simulation just to compute the total energy of a certain configuration. These tpr files give me different energy values ... when I run it on my computer or on another computer. Even the gromacs vers