Re: [AMBER] Amber coordinates to chemshell coords file (coords.c)

From: Jason Swails <>
Date: Tue, 24 May 2016 11:23:04 -0400

You didn't actually ask a question here. My guess is that you wanted to
know how to perform the conversion, but you should take the time to ask a
specific question when emailing help lists of any kind.

I don't know the chemshell format, and unless it's a simple format
identical to something like XYZ or PDB, I doubt any Amber program supports
writing those files. Your best chance of doing this conversion is to use
ambpdb or cpptraj to convert your prmtop/inpcrd into a PDB file. PDB files
are so ubiquitous that there must be a way to generate a chemshell file
from that (perhaps using OpenBabel -- but Google is your friend here).


On Fri, May 20, 2016 at 9:10 AM, Jenner Bonanata <>

> Hello, I need to generate a chemshell coords file parting from the prmtop
> and inpcrd files from amber in order to run some QM/MM calculations (I'm
> using the amber topology).
> Thanks in advance.
> Best regards,
> J. B.
> _______________________________________________
> AMBER mailing list

Jason M. Swails
AMBER mailing list
Received on Tue May 24 2016 - 08:30:03 PDT
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