[gmx-users] Calculateing LJ and electrostatic energies

Yang Ye leafyoung81-group at yahoo.com
Mon Feb 6 09:03:44 CET 2006



You may use make_ndx to generate an index file with individual residues as
one group (there is a command to split). Put these groups' name into
energy_grps. Run MD and you will get them.


Yang Ye



From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
On Behalf Of hnam
Sent: Monday, February 06, 2006 3:01 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] Calculateing LJ and electrostatic energies


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 ?
Thank you very much in advance
Institute of  Biochemistry  and  Biophysics (IBB)
Tehran University 
P.O.box 1417614411

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