[AMBER] copy charges using Python API

From: Thomas Evangelidis <tevang3.gmail.com>
Date: Sun, 7 Aug 2016 13:28:38 +0200

Hello,

​Is it possible to read a mol2 file with charges and copy them to another
mol2 file of the same molecule but with different coordinates using a
python API (e.g. parmed, ptraj, etc.)? Alternatively, is it possible to
copy the coordinates from a mol2 file to another, but leaving the charges
unaltered?

Another question: is anyone aware of any effort made to parallelize
antechamber computations? I want to screen a database using bcc charges.

thanks,
Thomas

​

-- 
======================================================================
Thomas Evangelidis
Research Specialist
CEITEC - Central European Institute of Technology
Masaryk University
Kamenice 5/A35/1S081,
62500 Brno, Czech Republic
email: tevang.pharm.uoa.gr
          tevang3.gmail.com
website: https://sites.google.com/site/thomasevangelidishomepage/
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Received on Sun Aug 07 2016 - 04:30:02 PDT