[gmx-users] coordinate file for TFE

David van der Spoel spoel at xray.bmc.uu.se
Mon Jan 9 09:23:33 CET 2006

Dilraj Lama wrote:
> thanks David,
>              I came accross this paper (Details below) which mentions about the parametrization of
> TFE.
> J. Phys Chem. B 2000, 104, 12347-12354
> Would this be the latest parameters available for TFE??
Not sure, is it Van Gunsteren?

ANyway, try to implement it and if you can reproduce the published 
results on pure TFE and or mixtures then please send me an updated itp 
file for inclusion in gromacs.
> Has anyone performed simulation studies successfully using this parameter for TFE??
> Please do reply.
> Thank you.

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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