Re: [gmx-users] g_energy doubt

There is a note above selection menu. enter at a new line or 0 to end your selection. On 7/13/2007 9:12 AM, Mark Abraham wrote: Eduardo Martins Lopes wrote: Greetings all, I have this doubt about using g_energy to extract the box-x and box-y data from the energy.edr. The command i used is

[gmx-users] free energy calculation and constraint distance?

Hello Gromacs users, I am trying to do a free energy calculation, which I have never done before. I have read the manual and the tutorial on the wiki but there is still some issues not clear to me. I am trying to calculate free energy difference of pulling the ligand from a beta-sheet receptor.

[gmx-users] Is there a way to compile gromacs with MPICH instead of LAM?

Is there a way to compile gromacs with MPICH instead of LAM? I assume fftw would also have to be recompiled as well. I found an article for gromacs version 2.xxx but the info in that article did not match anything for v3.xxx Thanks for your help, Jim Kress