[gmx-developers] Announcing the GROMACS Molecule & Liquid Database
David van der Spoel
spoel at xray.bmc.uu.se
Sun Dec 25 11:25:41 CET 2011
with great pleasure I am announcing the GROMACS Molecule & Liquid
Database at http://virtualchemistry.org.
The website holds *validated* itp files and liquid structures for 146
molecular liquids. For all liquids eight different simulated properties
and (where available) experimental reference values are provided. The
simulations behind this are described in a recent paper (see
http://pubs.acs.org/doi/abs/10.1021/ct200731v). We intend to extend the
database with more properties and different molecules soon.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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