Re: [AMBER] Adding new Bondi radii for mmpbsa

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 6 Aug 2014 12:35:12 -0400

On Wed, Aug 6, 2014 at 10:18 AM, Sergey Samsonov <
sergeys.biotec.tu-dresden.de> wrote:

> Dear AMBERs,
>
> I'd like to introduce Bondi radii for some new self-derived atomic types
> in order to use them in MMPBSA calculations. Previously, I did a similar
> thing with the Perl version of MMPBSA by simply adding some extra lines
> to mm_pbsa_calceneent.pm as it was discussed in the AMBER Mailing List
> long ago. Is there a way to do the same with the Python version of MMPBSA?
>

‚ÄčThe radii are defined in the topology file. I'm a bit confused about what
you're trying to do...

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Aug 06 2014 - 10:00:02 PDT
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