From: Chris Harrison (charris5_at_gmail.com)
Date: Wed Feb 15 2012 - 15:12:03 CST
Thanks for the heads-up Norman.
Best,
Chris
On Wed, Feb 15, 2012 at 4:06 AM, Norman Geist
<norman.geist_at_uni-greifswald.de> wrote:
> Hi Guys,
>
>
>
> I just want to tell you that it is unfortunately possible to set switchdist
> equal to cutoff which leads to VDW energy (-)infinite without an error or
> warning. Sometimes it’s hard to find such errors and it could be easily
> excepted. Surely it’s just a write error in an if clause (< / <=) and was
> already planned to be caught. This could be changed maybe.
>
>
>
> Thanks in advance.
-- Chris Harrison, Ph.D. Theoretical and Computational Biophysics Group NIH Resource for Macromolecular Modeling and Bioinformatics Beckman Institute for Advanced Science and Technology University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801 char_at_ks.uiuc.edu Voice: 773-570-6078 http://www.ks.uiuc.edu/~char Fax: 217-244-6078
This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:21:13 CST