[gmx-users] Calculateing LJ and electrostatic energies

[Jochen Hub]

hnam wrote:

>
> In the name of God
> Hello gmx-users
> Would you please tell me how I can calculate LJ and electrostatic and 
> ... energies for *each* amino acids of my protein with Gromacs ?


You need to create an index file with appropriate groups, write the 
groups behind "energygrps" in your mdp file (they must not overlap) and 
use g_energy with the edr file after the run.

good luck, Jochen

>
> Thank you very much in advance
> Institute of  Biochemistry  and  Biophysics (IBB)
> Tehran University
> P.O.box 1417614411
> Tehran
> Iran
>
>------------------------------------------------------------------------
>
>_______________________________________________
>gmx-users mailing list    gmx-users at gromacs.org
>http://www.gromacs.org/mailman/listinfo/gmx-users
>Please don't post (un)subscribe requests to the list. Use the 
>www interface or send it to gmx-users-request at gromacs.org.
>Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>


-- 
************************************************
Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
************************************************