Subject: TFE/water boxes AND H3O+ in Charmm

From: Reuter Nathalie <[email-masked]>
Date: Tue, 06 Nov 2001 16:11:13 +0100

Dear CCLer's,

I am planning to run MD simulation of a protein in a
TFE(tri-fluoroethanol)/water box and I have a few questions on this
topic:

1/ Does someone know about TFE parameters in Charmm ?
2/ Does someone know about TFE parameters for other force fields
(available for academics) ?
3/ Is it possible to get pre-equilibrated boxes of the mixture like one
can get lipids bilayers for example (thanks to people who kindly make
them available) ?

I have another request if somebody can help : where can I find
parameters to model an  H3O+ (hydronium) ion in Charmm, (these would of
course need to be compatible with the tip3p water as used in Charmm).

Thank you very much for your help,

Nathalie Reuter

--
Nathalie REUTER, PhD
U.410 INSERM
Faculte de medecine Xavier Bichat
16, rue Henri Huchard
BP 416
75870 PARIS Cedex 18
tel : (33) 01.44.85.61.32
fax : (33) 01.42.28.87.65