HELP!
Does anyone have any suggestions for parameters for Mg2+ using the
parhcsdx.pro forcefield? We have been trying the parameters from
parallhdg.dna (eps 0.2 and sigma 2.8509) but this does not seem to work
very well for a Mg bound at an active site and surrounded by waters. The Mg
keeps getting refined out of density and the refined water-Mg distances are
too long. Also, should a charge of +2 be used on the Mg or should it be
kept neutral? Is there anything else that needs to be defined?
Any suggestions or comments would be very gratefully received!
Thanks very much,
Jenny Martin
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Dr Jenny Martin
J.Martin at mailbox.uq.oz.au
Centre for Drug Design and Development
University of Queensland
Tel: + 61 (0)7 3365 4942
Brisbane QLD 4072 AUSTRALIA Fax: + 61 (0)7
3365 1990
http://www.uq.oz.au/ddd/index.html
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