Could someone recommend any online resources and/or literature references
for developing partial charges and dihedral/improper torsional parameters
for a small organic molecule? I believe I have access to Gaussian98, but am
not familiar with it's operation and do not know if GAMESS is available. I
assume the RESP routine must be used to derive partial charges before
dihedral parameters can be calculated. I understand that the charges are
dependent on conformation, so is it advisable to use an energy minimized
conformation, or one of the ligand bound to protein (which it shouldn't
deviate substantially from in minimization/MD)?
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/|||X|||\ /|||X|||\ / Jake Isaacs \ /|||X|||\ /|||X|||\
X|||/ \|||X|||/ \|||X Department of Molecular X|||/ \|||X|||/ \|||X
`-' `-' `-' `-' \ & Cellular Biochemistry / `-' `-' `-' `-'
.-. .-. .-. .-. / University of Kentucky \ .-. .-. .-. .-.
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\|||X|||/ \|||X|||/ \ Lexington, KY 40536-0084 / \|||X|||/ \|||X|||/
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Received on Tue Feb 13 2001 - 08:48:03 PST
