Hi all,
I am trying to calculate partial charges of a ligand for the OPLS-AA/L
forcefield. I have searched the mailing lists and literature and would like
to confirm that the approach i am going to take is a sensible and accurate
one.
Firstly i take an all atom structure of the ligand and minimise in
gaussian03 using the RHF method and 6-31G* basis set (is this a suitable
level of theory for my charged ligand of 43 atoms?).
Then i calculate the electrostatic potential using the CHelpG method and
output it on a grid.
Then use a two stage RESP fitting to calculate the charges.
Thanks for any input you have on this approach
Tom Piggot
----------------------
TJ Piggot
[EMAIL PROTECTED]
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