Re: [AMBER] SQM file format

From: Brian Radak <>
Date: Fri, 22 Nov 2013 14:41:48 -0500

No, there is not a standard tool for doing this. However, I cobbled
together a Python script for doing it a while back (attached, no
warranty!). It is somewhat robust and flexible, but was really made to fit
my purpose at the time. If there is interest I might clean it up and put it
in AmberTools.


On Fri, Nov 22, 2013 at 1:48 PM, Geoffrey Gray <> wrote:

> I am trying to run a single-point energy calculation using sqm in
> AmberTools13. Is there an easy way to convert to the required file format
> shown in the documentation (ex. page 199) when starting from a pdb? Thanks,
> Geoffrey
> _______________________________________________
> AMBER mailing list

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 Brian Radak                                             :     BioMaPS
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Received on Fri Nov 22 2013 - 12:00:04 PST
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