I would urge against changing the dihedral parameter in the topology file
itself. Instead, change the parameter in an frcmod that you load into
leap. The topology file is not really meant to be human-readable (you also
have to take care that the units are what you're expecting -- leap makes a
number of unit conversions before writing the topology file for runtime
efficiency in sander and pmemd).
The prmtop format is specified here: http://ambermd.org/formats.html, but it
takes a good deal of time studying the format (and the code) in order to get
a good grasp of what it means.
HTH,
Jason
On Thu, Sep 15, 2011 at 10:14 AM, Chidambar Kulkarni
<chidkul007.gmail.com>wrote:
> Dear Amber users,
> I am trying to set up an organic molecule using
> antechamber and tleap. I want to change the parameters for a dihedral angle
> generated from tleap ( in the .prmtop file). But I am unable to make out
> which parameters correspond to which dihedral angle. Can anyone help me.
>
>
> Thanks in advance.
> --
> Chidambar k
> Int.PhD
> JNCASR
> Bangalore
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Sep 15 2011 - 08:00:04 PDT
