From: Ushasi Pramanik 1710228 (
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


*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
*email: <>*