This archive contains the files:

1Furfurylpyrrole-p.tpg the topology file of your 1Furfurylpyrrole file with gaff2016
assignment and AMI-BCC charges in ORAC format 

1Furfurylpyrrole-p.prm the parameters file gaff2016 based in ORAC format.

1Furfurylpyrrole-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

1Furfurylpyrrole-p.pdb pdb file with unique labels matching the .tpg labels.

1Furfurylpyrrole-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 1Furfurylpyrrole.tpg file are in
electrons.  Units in the 1Furfurylpyrrole.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
1Furfurylpyrrole-min-p.log ) and check the consistency of the minimized
structure based on primadorac assignment ( file 1Furfurylpyrrole-min-p.pdb )
with the MOPAC7-minimized and/or riginal end-user data ( file
1Furfurylpyrrole-p.pdb )

NO WARRANTY 1. THERE IS NO WARRANTY FOR THE INFORMATION PROVIDED IN
THIS PRIMADORAC ARCHIVE(PA), TO THE EXTENT PERMITTED BY APPLICABLE
LAW. THIS PA IS PROVIDED "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER
EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF
INFORMATION PROVIDED IN THIS PA IS WITH YOU AND YOU ASSUME THE COST OF
ALL NECESSARY SERVICING, REPAIR OR CORRECTION. 

2. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW WILL THE PRIMADORAC
COPYRIGHT HOLDER, OR ANY BODY OF THE FLORENCE UNIVERSITY DISTRIBUTING
THIS PA, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR REDISTRIBUTE
PRIMADORAC AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING
ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT
OF THE USE OR INABILITY TO USE PRIMADORAC (INCLUDING BUT NOT LIMITED
TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED
BY YOU OR THIRD PARTIES OR A FAILURE OF ORAC TO OPERATE WITH ANY OTHER
PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE
POSSIBILITY OF SUCH DAMAGES. 
  
  
 The following is the mean square root displacement in Angs between 
 the ORAC/GAFF2016 minimized structure and the MOPAC7 minimized structure or 
 the original structure in case assignment based on the MOPAC7 optimized
 structure failed
  
meanRMS = 0.328715
