VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Thu Sep 27 2012 - 11:15:31 CDT

Him,

This is an unresolved bug in fftk. Sometimes when guessing charge groups, the function fails to enter a value for the upper bound. When this happens, simply enter in a reasonable value manually. I will try to address this before the 1.9.2 release of VMD.

Chris

On Sep 26, 2012, at 10:32 PM, Him Bandhu Upadhyay wrote:

Hi all,
I am using FFTK plugin to develop CHARMm compatible forcefield parameters. In "Opt. Charges" tab, the guessed charge groups do not shows the 'High Bound" values and it only shows the 'Initial Charge" and "Low Bound" values. Can any body help me to figure out the problem.

Thanks

Regards

________________________________
Him Upadhyay