Re: [gmx-users] residue-residue interaction energies

2012-10-08 Thread federico vaglio
Hi Justin, thank you for your quick reply. When you say: ..Probably by analyzing them individually with mdrun -rerun to recalculate each frame. Tedious, but can be easily scripted... do you mean I have to run g_enemat module using -b and -e options in order to set the first and the last frame

Re: [gmx-users] residue-residue interaction energies

2012-10-08 Thread Justin Lemkul
On 10/8/12 3:14 AM, federico vaglio wrote: Hi Justin, thank you for your quick reply. When you say: ..Probably by analyzing them individually with mdrun -rerun to recalculate each frame. Tedious, but can be easily scripted... do you mean I have to run g_enemat module using -b and -e

[gmx-users] residue-residue interaction energies

2012-10-05 Thread federico vaglio
Dear all, 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

Re: [gmx-users] residue-residue interaction energies

2012-10-05 Thread Justin Lemkul
On 10/5/12 1:40 PM, federico vaglio wrote: Dear all, 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