[AMBER] Adding new Bondi radii for mmpbsa

From: Sergey Samsonov <sergeys.biotec.tu-dresden.de>
Date: Wed, 06 Aug 2014 16:18:39 +0200

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?

Thank you in advance and cheers,


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 Wed Aug 06 2014 - 07:30:02 PDT
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