Dear Michael,
> I'd like to assemble a collection of cofactors having AMBER atom types
> and charges. Has anyone done a rigorous qm calculation for any of the
> following?:
>
> cAMP, cGMP, porphin, ADP, GDP, ATP<GTP, protophorphyrinIX, heme, NAD,
> NADP, FAD, FADhH, others? Where might parameter sets to use?
Take a look at this website that is referenced from the amber website.
http://pharmacy.man.ac.uk/amber/
It contains a range of different parameter sets included most of those you
mention above along with references to the papers they were published in.
You should also check the $AMBERHOME/dat/contrib directory of an Amber 8
installation.
All the best
Ross
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|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
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Received on Mon Aug 29 2005 - 21:53:04 PDT
