Re: [AMBER] ATP/GTP parameters

From: FyD <>
Date: Thu, 14 Jan 2010 16:23:27 +0100


> I was wondering what kind of procedure you followed to compute the
> charges of your parameter set of phosphates (the Duan et al. FF
> (ff03)),
> with this I mean the optimization of the energy, was this a G9-N31 with
> p and d?. I tried to repeat the parameter optimization but things did
> not converge "there". Regards

We used "B3LYP/cc-pVTZ SCRF(IEFPCM,Solvent=Ether)" (Gaussian 2003) in
MEP computation.

"things did not converge": I am not sure I understand you. What did
not converge: SCF energy calculation (unlikely for organic molecules
except if your initial structure is verrrry bad) ? geometry
optimization (did you use Opt=Tight)?

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regards, Francois

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Received on Thu Jan 14 2010 - 07:30:02 PST
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