RESP fitting method has numerical difficulties in dealing with large
molecules.
You might want to try our dual-step fitting method.
Check our recent paper Journal of Computational Chemistry, 34, 847-853
(2013)
You can assign bcc charge to atoms as q0, and fit dq.
It can well reproduce the electrostatic potential on probe grids.
We use this strategy for BACE ligands. And so far it works fine.
Ye
On 2013-08-05 15:03, Morteza Chehel Amirani wrote:
> Hello
>
> I have obtained gesp file for a large system of atoms using Gaussian
> but
> antechamber was not able to create Resp charges for this large
> system. I'm
> wondering if there is any way to solve this issue? Any comment is
> appreciated.
>
> Sincerely
> *Morteza Chehel Amirani*
> PhD Candidate
> Department of Mechanical Engineering
> University of Alberta
> 6-29 Mechanical Engineering Building
> Edmonton, Alberta, T6G 2G3
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Received on Mon Aug 05 2013 - 12:30:03 PDT
