Subject: TINKER TIP3P water in MM3-force field

From: olaf othersen <[email-masked]>
Date: Fri, 17 Jan 2003 14:09:47 +0100

Hi,

I would like to use TINKER for the MD-simulation of a donor-acceptor-complex 
in water.

I already have parametrized the donor-acceptor-complex and created the 
coordinates of a suitable water box.

My problem are the parameters of TIP3P water adapted to the MM3 force field:

I found no parameters for a fast water model in the mm3.prm - file,
but there are TIP3P waters in other .prm-files
The TINKER CHARMM force field seems to use similar Force Field Definition as 
MM3.
The differences I found are:
vdwtype LENNARD-JONES  <=>   MM3-HBOND
dielectric 1.5                        <=>   1.0

Is it possible to adapt the CHARMM-parameters for TIP3P water to MM3, or
has anybody TIP3P parameters for water in the MM3-force field?

I would appreciate your advice.
Thank you in advance,
Olaf Othersen

Computational Chemistry Center
Universität Erlangen-Nürnberg

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From: Matrai Janka <[email-masked]>
Date: Fri, 17 Jan 2003 15:42:00 +0100 (CET)

Dear all,

I would like to ask some basic helps for the HyperChem conformational
search option. I don't know how to define the torsion angles and in the
manual we have got here there is no indication about it. If you have any
experience please send me an answer,

thanks a lot
Janka