[gmx-users] residue-residue interaction energies
federico.vaglio at gmail.com
Fri Oct 5 19:40:55 CEST 2012
I would like to extract the interaction energies (LJ
and electrostatic) between each residue pairs from my trajectory.
The g_enemat tool generates only 3 xpm image files (Coul-SRemat.xpm,
LJ-SRemat.xpm, totalemat.xpm) but not a "data" file with
the residue-residue interaction energies I'm looking for.
Is there a way to get these numbers? Or have I to read the xpm "matrix" and
convert all those letters to the corresponding energy values?
Finally, is there a way to get pairwise residue-residue interaction energy
values from each snapshot of my trajectory ?
More information about the gromacs.org_gmx-users