Re: [AMBER] reg: the charges for methylated cytosine atoms

From: Filip Lankas <filip.lankas.uochb.cas.cz>
Date: Mon, 31 Mar 2014 10:53:31 +0200

> Just as a note: Richard Bryce maintains the contributed parameters web site,
> but the actual parameters come from many places, as noted in the links
> provided there. The DMC files come from F. Lankas, T.E. Cheatham III, N.
> Spackova, P. Hobza, J. Langowski, J. Sponer. Biophys. J. 2002 82:2592-2609.
>
> ....dac
One more remark: The DMC parameters in the original paper were intended
for use with parm94 (look at the date - those were the days ...)

However, my student Tomas Drsata and I have updated the parameters, so
that the parameter files on the contributed parameter web page are now
fit for use with parmbsc0.

The update concerns the backbone only and has nothing to do with the
methylated cytosine base itself, which stays the same as in the original
paper. We just replaced the parm94 backbone with the parmbsc0 backbone,
to save the user from doing it themselves.

Filip

-- 
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Dr. Filip Lankas
Institute of Organic Chemistry and Biochemistry
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166 10 Praha 6
Czech Republic
Phone: +420 - 220 410 319    Fax: +420 - 220 410 320
E-mail: filip.lankas.uochb.cas.cz
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www.uochb.cz/web/structure/430.html?do[loadData]=1&itemKey=en_40
Secretary: Helena Cerna, phone +420 - 220 410 321
           helena.cerna.uochb.cas.cz
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Received on Mon Mar 31 2014 - 02:00:03 PDT
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