Hi,
Joung and Cheatham did some nice work on this topic:
In Suk Joung, and T.E. Cheatham, III. "Determination of alkali and
halide monovalent ion parameters for use in explicitly solvated
biomolecular simulations." J. Phys. Chem. B 112, 9020-9041 (2008).
Their parameters are available for the TIP3P, TIP4Pew, and SPCE water
models in AmberTools12 (in $AMBERHOME/dat/leap/parm/frcmod.ionsjc_*
files).
-Dan
On Wed, Jan 23, 2013 at 12:23 PM, Vlad Cojocaru
<vlad.cojocaru.mpi-muenster.mpg.de> wrote:
> Dear Amber community,
>
> Recently we are observing the formation of KCl crystals in simulations
> of about 100 ns with 100 mM KCl. We are using KCl to reproduce the
> experiments we are trying to compare with. For these simulations, we
> used the Dang parameters for ions as those were reported to not lead to
> the formation of salt crystals ?
>
> Did anybody else experienced this ?
>
> Best wishes
> Vlad
>
> --
> Dr. Vlad Cojocaru
> Max Planck Institute for Molecular Biomedicine
> Department of Cell and Developmental Biology
> Röntgenstrasse 20, 48149 Münster, Germany
> Tel: +49-251-70365-324; Fax: +49-251-70365-399
> Email: vlad.cojocaru[at]mpi-muenster.mpg.de
> http://www.mpi-muenster.mpg.de/research/teams/groups/rgcojocaru
>
>
> _______________________________________________
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Wed Jan 23 2013 - 12:30:02 PST
