AMBER Archive (2004)

Subject: Re: AMBER: small molecule simulation

From: Carlos Simmerling (
Date: Sun Oct 03 2004 - 07:54:40 CDT

a google search for "ccl4 amber parameters" brings up the
AMBER parameter database as the first result.
it has a reference to CCl4 parameters. you might look
at that and some of the other google results.

Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
Stony Brook University Web:
Stony Brook, NY 11794-5115 E-mail:

hj zou wrote:

>Dear amber users,
> An NMR experiment of a small molecule in CCl4 was performed.The experiment showed that the ratio of two conformations of the small molecule is 3:1.In order to explain this at atomic level,I wanna perform a simulation of this small molecule.However,the small is in the CCl4 solution in the experiment,then how should I set up my system?There is no theoretical model of CCl4 molecule available ,should I simulate this small molecule in vacuo or in water or in other systems?
> Any suggestions will be highly appreciated.
>  hj zou
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