So here's where I'm at so far:
I'm under the impression at this point that the L J A+B coefficients aren't able to be modified for my purpose in the force-field itself, however a post-processing of the .top file itself may yield something.
My question is that after finding the section of the .top file where the coefficients are listed, how are the A and B coefficients listed organized in terms of atom type?
Thanks so much for any and all help so far!
Jonathan Huihui
Graduate Student, University of Denver
Department of Physics & Astronomy
http://portfolio.du.edu/jhuihui2
________________________________
From: David A Case <david.case.rutgers.edu>
Sent: Thursday, December 22, 2016 6:18:25 AM
To: AMBER Mailing List
Subject: Re: [AMBER] Force field modifications
On Thu, Dec 22, 2016, Jonathan Huihui wrote:
> http://ambermd.org/formats.html
>
> I have seen this page before and looked through it, however I've found
> it not very instructive in terms of syntax.
We welcome specific suggestions for changes. Best thing to do is to go
through an existing parm.dat file while consulting the page above. That
should(?) make clear what information is stored, and what the details of the
format are. Then you should be in a position to modify an existing parm.dat
file, or to create one of your own.
(If you don't understand Fortran format specifiers, just do a quick Google
search.)
....dac
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Received on Fri Jan 06 2017 - 13:30:03 PST
