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Hi,
In the Sitkoff et al. article on PARSE (J.Phys.Chem. 1994, 98,
1978-1988)
there is no radius parameter for phosphorous. The ptraj utility is
coded to produce 2.0.
I was wondering where this value came from.
I'm doing a binding energy calculation using DelPhi and MM-PBSA, and
I expect it is not overly important for phosphate groups in DNA,
since the oxygens are closest to the surface, but if anyone has
experimented with changing the P radius it would be interesting to
hear about it.
Thanks,
Dave Evans
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Received on Thu Jun 10 2004 - 19:53:01 PDT
