AMBER Archive (2007)

Subject: Re: AMBER: Solvent models

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Fri Jun 01 2007 - 03:14:20 CDT

Quoting Francesco Pietra <chiendarret_at_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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