Sent: Thursday, 31 October 2013 1:52 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] RE: Gibbs Energy Calculation and charges
I likely won't have much time to look at it tonight, but you can see
exactly what the option is doing to the topology. run gmxdump on the
tpr
Michael, thanks for taking the time to comment and have a look.
The real issue I am having is a bit deeper into the topic than that, my last
reply was just an observation on something else. Will summarise what I have
been doing etc.
I have a molecule that are calculating the Gibbs energy of
I likely won't have much time to look at it tonight, but you can see
exactly what the option is doing to the topology. run gmxdump on the
tpr. All of the stuff that couple-intramol does is in grompp, so the
results will show up in the detailed listings of the interactions, and
which ones have
, every problem begins to resemble a
nail.
-Original Message-
From: gmx-users-boun...@gromacs.org [mailto:gmx-users-
boun...@gromacs.org] On Behalf Of Dallas Warren
Sent: Tuesday, 22 October 2013 2:49 PM
To: Discussion list for GROMACS users
Subject: [gmx-users] RE: Gibbs Energy
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