AMBER Archive (2003)

Subject: Organic solvents

From: Carlos P. Sosa (cpsosa_at_msi.umn.edu)
Date: Thu Apr 17 2003 - 10:17:54 CDT

Dear AMBER Users,

We are interested in running simulations using acetonitrile, chloroform,
dichloromethane, and toluene as
solvents. Currently AMBER has: non-polarizable models for the organic
solvents such as methanol,
chloroform and N-methylacetamide. Has anybody developed parameters for
the above solvents? If you
have the references, please send them to me. Thanks, 

--
Carlos P. Sosa, Ph.D.
IBM & University of Minnesota
Supercomputing Institute for
Digital Simulation and Advanced Computation
599 Walter Library
117 Pleasant St. SE
Minneapolis, MN 55455                             email: cpsosa_at_msi.umn.edu