Re: [AMBER] Adding new Bondi radii for mmpbsa

From: Sergey Samsonov <sergeys.biotec.tu-dresden.de>
Date: Thu, 07 Aug 2014 08:46:43 +0200

Thank you, Jason, that is exactly what I wanted to be sure about.

Cheers,

Sergey

On 08/06/2014 06:35 PM, Jason Swails wrote:
> 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...
>


-- 
Sergey A. Samsonov
Postdoctoral researcher
Structural Bioinformatics
Biotechnology Center
Tatzberg 47-51
01307 Dresden, Germany
Tel: (+49) 351 463 400 83
Fax:   (+49) 351 463 402 87
E-mail: sergey.samsonov.biotec.tu-dresden.de
Webpage: www.biotec.tu-dresden.de
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Received on Thu Aug 07 2014 - 00:00:02 PDT
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