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2025-04-21T23:10:00Z

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=Program Overview=
*Electrostatic parameters
**Gaussian fchk as input
**MOPAC2007 ESP on the grid,then fit -- is the speed much better? accuracy?
**transfer from fragment databases? how to merge? (bond increment) accuracy?

*vdw and bond, angle, torsion, out of plane
**typer (databases growth?)
**refit torsion as required (if use input the profile)

*Output
**tinker key file
**amber topology

*standalone or web server

=Poltype setup on Ren lab cluster=
*Using bash shell:
source /home/wuch/gaussian-setup/.g09.bashrc
export PYTHONPATH=$PYTHONPATH:/opt/software/CHEM/openbabel-2.2.3/lib/python2.5/site-packages
export LD_LIBRARY_PATH=/opt/software/CHEM/openbabel-2.2.3/lib:$LD_LIBRARY_PATH
*Using csh/tcsh:
source /home/wuch/gaussian-setup/.g09.cshrc
setenv PYTHONPATH $PYTHONPATH:/opt/software/CHEM/openbabel-2.2.3/lib/python2.5/site-packages
setenv LD_LIBRARY_PATH=/opt/software/CHEM/openbabel-2.2.3/lib:$LD_LIBRARY_PATH

=Advanced SDF specifications=
*Available here: /opt/reprints/individuals/wuch/booksctfile.pdf

=Miscelaneous=
===[[Logs:parameterization|Development Page]]===

=== Phenol Multipole Test ===

{| width="555" cellspacing="1" cellpadding="1" border="1" style=""
|-
! scope="col" style="text-align: right;" | Site 1
! align="right" scope="col" | Site 2
! align="right" scope="col" | Norm
|-
! align="right" | 4
! align="right" | 6
! align="right" | 0.0165
|-
! align="right" | 3
! align="right" | 7
! align="right" | 0.1181
|-
! align="right" | 4
! align="right" | 7
! align="right" | 0.1335
|-
! align="right" | 6
! align="right" | 7
! align="right" | 0.1347
|-
! align="right" | 3
! align="right" | 4
! align="right" | 0.1675
|-
! align="right" | 3
! align="right" | 6
! align="right" | 0.1727
|}

[[Image:Phenol.png|300px]]

===special cases===
bisector and non-chiral Dx Dy, Qxy, Qxz, Qyz =0

Research:Typer - Revision history

Eew947: Copied, haven't checked