Hi,
As far as I know, you should be able to obtain publishable results with AM1-BCC charges (generated by antechamber) and GAFF parameters (generated by parmchk), which are I think (based on my previous experiences) able to reproduce results obtained with HF/6-31G* charges determined by RESP method.
You may also want to use Conjugate Gradient method of Divcon in the -mk flag of antechamber to get a better convergence during AM1-BCC charge computations..
regards,
jenk
Catein Catherine <askamber23.hotmail.com> wrote: Dear All,
I am doing the calculations for a drug, I develope the force fields with
antechamber, do i still need to use REM to define the charges for everyatoms
as what was illustrated in the tutorial for uncommon residues?
Best regards,
cat
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Received on Wed May 30 2007 - 06:07:13 PDT
