[gmx-users] Regarding MM/GBSA method implemented in the GROMACS package

rose rahmani rose.rhmn93 at gmail.com
Fri Sep 28 17:17:45 CEST 2018


You can calculate adsorption energy by umbrella sampling.
.edr just gives you the interaction energy not adsorption energy and


On Fri, Sep 28, 2018 at 6:37 PM Sundari <sundi6170 at gmail.com> wrote:

> Dear Gromacs users,
> I want to calculate Binding energy between the protein and the carbon nano
> tube. Is there any way  to do that by gromacs commands.
>  As I only have .xtc and .tpr files from gromacs.
> Please suggest me any idea or any article so that based on trajectories
> (xtc or trr) how one can get these binding energies.
> Regards,
> Sundar
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