VMD-L Mailing List

From: McCullough, Scott (Scott.McCullough_at_indwes.edu)
Date: Sat Jul 22 2017 - 12:14:26 CDT

We had this error this afternoon, and it was the result of mixing up minimum and maximum for negative charges. It’s not that we don’t know that -2 < -1, but it’s really easy to say that -1 is the minimum bound and -2 is the maximum bound when you have looked at 20 of them.


W. Scott McCullough
DEPARTMENTS OF MATHEMATICS & PHYSICS
INDIANA WESLEYAN UNIVERSITY

765-677-1925

From: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] On Behalf Of Tim Lo
Sent: 21 July 2017 9:20 PM
To: sesha surya vara prasad reddy karri <prasadreddy2792_at_gmail.com>; vmd-l_at_ks.uiuc.edu
Subject: Re: vmd-l:


Hi,

It is likely that in the Charge Constraints section, your initial charge is 0 or out of the range defined by the low bound and high bound. Please note that the initial charge cannot be 0 and it should be within the range defined by the low bound and high bound. If the problem persists, you can provide more details to see if anyone can help.

Regards,

Tim

Research Associate

The University of Hong Kong

On 17/7/2017 14:10, sesha surya vara prasad reddy karri wrote:

hi all,

I am developing force field for a simple organic molecule by using force field toolkit (fftk) in vmd. but i am facing an error in opt. charges.

Error: domain error: argument not in valid range.