I am not yet familiar with antechamber, though, what I
am careful about (independently from the method used
to obtain partial charges) is that dipole moments for
the residue assembly do not diverge much from the
dipole moment for the whole. Otherwise - I believe -
MD may become unreliable. Has anyone a different
opinion/experience?
francesco
--- Cenk Andac <cenk_andac.yahoo.com> wrote:
> 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 - 06:07:14 PDT
