[gmx-users] Electrostatic potential
G.N.Patargias at leeds.ac.uk
Wed May 2 11:34:21 CEST 2007
Dear Dallas and Mark
Thank you both for your replies.
From: gmx-users-bounces at gromacs.org on behalf of Mark Abraham
Sent: Wed 5/2/2007 1:42 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Electrostatic potential
Georgios Patargias wrote:
> If we want to calculate the electrostatic potential of any component of a system
> do we add the Coul-14, Coul-SR values that we get with g_energy?
> What does each one of these terms represent exactly?
Chapter four talks about these issues :-) We don't want to spend our
time writing it out when it's already there for you to read.
> Another thing; Is there any way to define a subset of (e.g protein) atoms as an energy group
> so that the .edr file will contain all the energy components for this subset too?
If you read the other current threads on the mailing list you'd know how
to go about this (and how not to go about this). Chapter three has the
information you're looking for :-)
The manual is your friend.
gmx-users mailing list gmx-users at gromacs.org
Please search the archive at http://www.gromacs.org/search before posting!
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
-------------- next part --------------
A non-text attachment was scrubbed...
Size: 3364 bytes
Desc: not available
More information about the gromacs.org_gmx-users