Re: [gmx-users] Binding energy calculation

Thank you for your kind reply Which frame or which .pdb file is useful for starting calculation? On 13 Sep 2015 17:40, "Justin Lemkul" wrote: > > > On 9/13/15 8:56 AM, Malihe Hasanzadeh wrote: > >> Hi >> >> I have simulated a protein-ligand with gromacs and submitted it. My >>

[gmx-users] Binding energy calculation

Hi I have simulated a protein-ligand with gromacs and submitted it. My reviewer asked me about calculation of binding energy. Which tutorial is acceptable and suitable for me to do it? Thank you for your help Malihe -- Gromacs Users mailing list * Please search the archive at

Re: [gmx-users] Binding energy calculation

On 9/13/15 9:21 AM, Malihe Hasanzadeh wrote: Thank you for your kind reply Which frame or which .pdb file is useful for starting calculation? That's only something you can answer, because you know what you've done and you know what the reviewer is asking. -Justin On 13 Sep 2015 17:40,

Re: [gmx-users] Binding energy calculation

On 9/13/15 8:56 AM, Malihe Hasanzadeh wrote: Hi I have simulated a protein-ligand with gromacs and submitted it. My reviewer asked me about calculation of binding energy. Which tutorial is acceptable and suitable for me to do it? Either free energy calculations (alchemical transformation)