[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

Dear all,

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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