I tried to develop such kind of force field, but probably it was related
to parm84...
Piotr
"David A. Case" <case.scripps.edu>
Sent by: owner-amber.scripps.edu
07/14/2003 05:22 PM
Please respond to
amber.scripps.edu
To
"A. Hungie" <hungie01.hotmail.com>
cc
amber.scripps.edu
Subject
AMBER: Re: methylphosphonate
On Mon, Jul 14, 2003, A. Hungie wrote:
>
> I am familiar only with MD simulation of unmodified DNA using Amber. I
am
> using Amber 6 and I would like to do simulation of DNA modified by
> substituting one oxygen atom of phosphate group with methyl group,
namely
> methylphosphonate. Could you please suggest me as follow?
> 1. How to replace O1P (or O2P) atom with CH3 group?
Use the edit command in xleap to convert the oxygen to a CH3. Then save
the unit under a new name.
> 2. Is force field of methylphosphonate available in parm94.dat or
> parm99.dat? (I don't know how to check). If not, does anyone have such
> force field?
I don't think these are available. You should be able to use antechamber
to
generate the parameters, but that requires Amber 7.
...good luck...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Tue Jul 15 2003 - 01:53:01 PDT
