[gmx-users] TIP4P, TIP4P-Ew

Florian Dommert dommert at fias.uni-frankfurt.de
Sat Sep 27 21:33:36 CEST 2008

* Chih-Ying Lin <chihying2008 at gmail.com> [2008-09-27 11:20:07 -0700]:

>There are several parameters to determine a TIP4P or TIP4P-Ew water.
>r(OH), Å
>HOH, deg
>r(OM), Å
>A × 10???3, kcal Å12/mol
>B, kcal Å6/mol
>dipole moment
>But, from the tip4p.itp, I only found
>r(OH), Å
>HOH, deg
>where are the other parameters to put in?
>Thank you
Hi Lin,

just a small hint. If you want to adapt a Force Field or topology you
have to very very careful. You have to chose the correct units,
parameters and so on. This means you have to familiar with potentials
used in Gromacs and the dependencies between the different parameters.
The required information is contained in the manual but not in a bulk. 
It is distributed, so take some time go through the manual and I am 
sure you will find every information you require.

Best Regards


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Florian Dommert

Computational and Theoretical Softmatter & Biophysics group

Frankfurt Institute for Advanced Studies
Johann-Wolfgang-Goethe University

Ruth-Moufang-Str. 1
60438 Frankfurt am Main

Phone: +49(0)69 / 798 - 47522
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EMail: dommert at fias.uni-frankfurt.de
Home: http://fias.uni-frankfurt.de/~simbio/Florian_Dommert
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