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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 -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFGXunwPK2zrJwS/lYRAvtnAJ43rMz9TD6wOGIyjzgYvT1mq13ZgQCfTvvj bsESzNl4EuIITRukkE9kZt8= =FhNn -----END PGP SIGNATURE-----
