[Xplor-nih] pdb2psf for non-protein / non-dna

[Charles at Schwieters.org]

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Hello Joe--

> The script pdb2psf works fine for peptides and dna fragments.  Is there
> guidance somewhere for using this script on arbitrary small-molecules,
> other than amino acids or nucleic acids?  Thanks,
>  

For arbitrary small molecules, we generally point people to the progdrg
server or the xplo2d program. However, if you already have a structure,
we should be able to generate parameters for use with Xplor-NIH. If
you're interested, I should be able to provide a script to generate psf
and .par files by seomtime next week.

best regards--
Charles
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