This archive contains the files:

ST50637095-p.tpg the topology file of your ST50637095 file with gaff2016
assignment and AMI-BCC charges in ORAC format 

ST50637095-p.prm the parameters file gaff2016 based in ORAC format.

ST50637095-p.log the log file with chemical information for assignment
of atomic types. This file contains the chemical information that has
been used for the assignment of the atomic types. This file can be
effectively exploited for non gaff2016/AMBER assignments (e.g. opls,
gormacs, charmm) as it is designed to be easily processed by common
scripting languages

ST50637095-p.pdb pdb file with unique labels matching the .tpg labels.

ST50637095-p.frq Vibrational frequency in vacuo computed with ORAC (this file can be viewed with jmol or avogadro)

Values of the AM1/BCC charges in the ST50637095.tpg file are in
electrons.  Units in the ST50637095.prm file are kcal/mol, Angstroem and
radiants.  Conversion of the .tpg and .prm files to other formats
(e.g. amber, gromacs, charmm etc) is straightforward. Refer to orac
manual ( www.chim.unifi.it/orac ) for more info on the parameter and
topology files.

This archive is provided in the hope that it is useful but there is no
warranty for the information provided therein as formally expressed
below. The primadorac web interface is conceived to ease some painful
and error-prone steps preceding a molecular dynamics simulation
involving organic molecules of pharmacological interest. The alert and
scrupulous researcher should not take this archive for granted and
should carfully go over the primadorac/gaff assignment ( file
ST50637095-min-p.log ) and check the consistency of the minimized
structure based on primadorac assignment ( file ST50637095-min-p.pdb )
with the MOPAC7-minimized and/or riginal end-user data ( file
ST50637095-p.pdb )

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