From: Vermaas, Joshua (
Date: Fri Jul 13 2018 - 20:43:10 CDT

Hi Ushasi,

What are the restraints you are putting on the charges? Normally, I find that I need to bound the optimization area to a region much smaller than the defaults to get reasonable answers. I think its a matter of the optimization getting lost in the wilderness due to the optimizer just going "downhill" in any which way with too large of a step. Usually, I do not include the hydrogens in the optimization, and aggressively group similar atoms together to bind them to have the same charge.


On 2018-07-12 04:52:23-06:00 wrote:

Hello all,
I am new in the parametrization field. I have tried with the tutorial in ffTK given in the screencast and pdf document. I got the results same as provided. But when I am trying to apply same method to some other known molecules already given in CGenF I am not getting the charges close to CGenF.
Can anyone help me regarding this as I am stuck into the problem from last 2 months.

Ph.D. student
IISER Bhopal
Dept of Chemistry
Thesis Supervisor: Dr. Rajesh Kumar Murarka
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Computational Biophysics and Soft Matter Group  <>>