[AMBER] charmmgen issues

From: Francesco Pietra <chiendarret.gmail.com>
Date: Mon, 21 Mar 2011 12:04:03 +0100

I am trying to generate .inp/.rtf files for organic molecules with
CHARMMGEN in AMBER10. I noticed that coming with .mol2 file from
ANTECHAMBER is usually problematic, while .ac files are accepted.
However, usually the results are disappointing as the .prm file is
badly constructed (mostly zeros), so that .inp/.rtf are faulty.

Finding no comment about CHARMMGEN on the web, I tried with a simpler
molecule, ibuprofen, here getting what seem regular .inp/.rtf files,
which however, proved unsuitable for the intended use, i.e.,
generating charmm-type .psf./.pdb.

In this mixture of software, I wonder whether there is interest here
to see what was going on with CHARMMGEN for ibuprofen and what was not
going all at all with another molecule. If of interest, I'll show the

It would be great help for me and, perhaps, of interest in certain
special situations for others.

francesco pietra

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Received on Mon Mar 21 2011 - 04:30:03 PDT
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