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<span style="font-size: 18px"><span style=""><span style="font-family:
Arial">In God we trust</span></span></span></h3>
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<h3 style="color: red"><span style="font-size: 18px"><span
style="font-family: Arial">Hi GMX-users</span></span></h3>
<div><span style="font-size: 18px"><span style="font-family: Arial">I want
to do MD simulations of amylase which has 3 ca2+ ions by Gromacs 4.5.3
and charm22 force field.<br />
I don’t want to restraints calcium and I searched mailing list
and papers for Ca+2 binding parameters in Charm22 but I only found binding
parameters for ca-oxygen (in this paper :New Force Field for Calcium Binding
Sites in Annexin–Membrane Complexes) , would you please tell me
angle parameters of Ca-OD1-CG, Ca-O-C, OD2-Ca-O, OD1-Ca-OD1, and
dihedral parameters that contains OD1-Ca, Ca-O in middle of dihedral, if it
is possible.(OD1= carboxyl, O= carbonyl oxygen)<br />
Of course I will correct charge of Ca+2 and its ligands according to lensink
thesis for charge transfer effects.</span></span></div>
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Thank you very much in advance.<br />
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