Re: [AMBER] Parameter extraction

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 25 Aug 2010 16:16:07 -0400

Hi Arik,

rdparm (part of ptraj) does this.

I've also recently written an amber topology class in python that will take
an amber prmtop and (optionally) print out a complete frcmod with all of the
parameters necessary that can be directly loaded into leap without
modifications, among other things. If you're interested in this, I can send
you the code with brief instructions on how to use it.

Send me an email off-list if you're interested.

All the best,
Jason

On Wed, Aug 25, 2010 at 4:01 PM, arikcohen <arikcohen.ucla.edu> wrote:

> Dear Amber users,
>
> I would be most thankful If you could help me with the following: I
> would like to go back and extract the parameters(i.e bond length,
> angles, force constants ...) that amber used for my substrate (An MD
> trajectory was run)
>
> I thank you in advance for all your help.
>
> Arik
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>



-- 
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Aug 25 2010 - 13:30:04 PDT
Custom Search