VMD-L Mailing List

From: Ushasi Pramanik 1710228 (ushasi17_at_iiserb.ac.in)
Date: Fri Aug 03 2018 - 05:25:34 CDT

Hello world,
I am using FFTK for small molecule parametrization and while doing charge
optimization I am getting different charges for an atom while varying the
upper and lower charge bound in FFTK. How can I fix the problem so that for
an unknown molecule the charge will converge after varying the constraint
boundaries.

Ushasi 

-- 
*USHASI PRAMANIK*
*Ph.D. student*
*IISER Bhopal*
*Dept of Chemistry*
*Thesis Supervisor: Dr. Rajesh Kumar Murarka*
*Academic Building 2, Lab No. 202Roll No. 1710228*
*Computational Biophysics and Soft Matter Group
<https://home.iiserb.ac.in/~rkm/>**https://home.iiserb.ac.in/~rkm/
<https://home.iiserb.ac.in/~rkm/>*
*email: ushasi17_at_iiserb.ac.in <ushasi17_at_iiserb.ac.in>*