[gmx-users] AMOEBA/AMBER 11 in Gromacs?

[Erik Marklund]

J. Nathan Scott skrev 2010-11-23 17.35:
> Hello Gromacs users,
>
> I was wondering, have the AMBER 11 and/or AMOEBA force fields been
> implemented by anyone for use in Gromacs? The reason I ask is that we
> are very interested in trying some of our simulations using the AMOEBA
> force field but would like to stick with the Gromacs engine if at all
> possible.
>
> Thanks in advance for any insight you can provide.
>
> Best Wishes,
>
> ----------
> J. Nathan Scott, Ph.D.
> Postdoctoral Fellow
> Department of Chemistry and Biochemistry
> Montana State University

AMOEBA uses a type of point diopoles (iirc) that are not implemented in 
gromacs.

Cheers,

-- 
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/