> 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
In the file available at
http://xplor.csb.yale.edu/tutorial/toppar/parameter.elements
the following are given for Mg:
! eps sigma eps(1:4) sigma(1:4)
! (kcal/mol) (A)
! ---------------------------------------
NONBonded MG .0450 2.564 .0450 2.564
> 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?
Would introducing charge bias the refinement because of the
strong E(ELEC) interaction?
Hope this helps,
Aaron.
