[gmx-users] g_energy reporting 0.0000 interaction energy between energy groups in GPU run?

Dear users, I did some simulations of organic molecules in solution to study how they interact, but I'm facing some problems and your help would be greatly appreciated. Consider the following case: I simulated two copies of molecule AcO starting from a structure in which they are

Re: [gmx-users] g_energy reporting 0.0000 interaction energy between energy groups in GPU run?

On 9/9/14 9:09 PM, Leandro Bortot wrote: Dear users, I did some simulations of organic molecules in solution to study how they interact, but I'm facing some problems and your help would be greatly appreciated. Consider the following case: I simulated two copies of molecule AcO

Re: [gmx-users] g_energy reporting 0.0000 interaction energy between energy groups in GPU run?

Thank you for your quick answer, Justin. I'll make new .edr files using only CPUs. Best regards, Leandro On Tue, Sep 9, 2014 at 10:11 PM, Justin Lemkul jalem...@vt.edu wrote: On 9/9/14 9:09 PM, Leandro Bortot wrote: Dear users, I did some simulations of organic molecules in