Quoting Francesco Pietra <chiendarret.yahoo.com>:
> Thanks. As soon as I have Amber installed (I am
> waiting for the CD rom) I'll try to make use of these
> solvents. I assume that the web page for these
> solvents will be available for any updating.
- Check in R.E.DD.B.
http://q4md-forcefieldtools.org/REDDB/ you will
find more solvent models (in particular with single or two
conformation RESP/ESP fits; also different RESP fitting approaches).
- You can also generate your own solvent model (for instance, using
R.E.D.-III
http://q4md-forcefieldtools.org/RED/) compare it to what is
found in R.E.DD.B., criticize what is already available, and resubmit
in R.E.DD.B. your own solvent model to improve what is done. See FAQ 5
paragraph -5.3.6- c)
http://q4md-forcefieldtools.org/REDDB/faq.php#5
- With RED-III you can generate charge values & force field topology
database to the Tripos moL2 file format (force field library precursor
of OFF LEaP library) for a bunch of molecules using a single RED-III
execution. See the tutorial
http://q4md-forcefieldtools.org/Tutorial/
and in particular the Job nb 12 .
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#9
regards, Francois
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Received on Sun Jun 03 2007 - 06:07:35 PDT
