AMBER Archive (2002)

Subject: QUICK HELP! Parameters for neutral amino acids (fwd)

From: amber_at_heimdal.compchem.ucsf.edu
Date: Mon Aug 26 2002 - 16:50:43 CDT

---------- Forwarded message ----------
Date: Thu, 22 Aug 2002 18:15:14 +0000
From: Ignacio Soteras <ignacio_soteras_at_hotmail.com>
To: amber_at_heimdal.compchem.ucsf.edu
Subject: QUICK HELP! Parameters for neutral amino acids

Hello everybody!

Anyone knows which parameters for partial charges I have to use to simulate:

Aspartic acid
Serine

in neutral configuration? I have seen in the AMBER page a very similar
question of Ngai Ling Ma, but I couldn't find the answer to this question.
On the other hand, I have downloaded the file amber7ffparms.tar.gz but
although I had a look to this files, in anyone of them appears the whole
configuration that I need.In them appears the parameters for:

ASH
CASP
NASP

and the same for Serine molecule, but not the configuration quoted.
Moreover, I am working with the atom extense configuration, and in those
file appears "all atom configuration" so what I have to do to make my
choice? It will be enough to add the charges and masses of the Hidrogens to
Carbons?

Ignacio SOTERAS GUTIERREZ.

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