VMD-L Mailing List

From: Him Bandhu Upadhyay (him.upadhyay_at_my.ndsu.edu)
Date: Fri Sep 28 2012 - 09:42:57 CDT

Dear Chris,
Thank you...

Regards
Him Bandhu Upadhyay

On Sep 27, 2012, at 11:15, "Mayne, Christopher G" <cmayne2_at_illinois.edu<mailto:cmayne2_at_illinois.edu>> wrote:

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