VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Mon Feb 25 2013 - 15:03:27 CST

Hi,
  The "coulomb" volmap type doesn't support periodicity.
The "coulombmsm" volmap type supports periodicity, but there are
somewhat unusual cases that it currently can't handle, and this may
be the reason that you're getting the error message. I'm CCing my
colleague David Hardy, who developed the MSM (multilevel summation method)
algorithm that is used by the "coulombmsm" volmap type, so he can
comment further.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Fri, Feb 22, 2013 at 10:19:43AM -0500, Edward Lyman wrote:
> Hi all,
>
> I found a very helpful post about running a volmap calc with pbc, from
> last year:
>
> http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/20684.html
>
> I can get the periodic version of the calc to start up, but I get the
> 'illegal parameter' message mentioned at the bottom of the post. I tried
> manually setting the grid for the calc to +/- 1/2 the box dimensions, but
> I still get the error. If anyone can offer some input, I'd be grateful.
>
> Best,
> Ed Lyman 

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
http://www.ks.uiuc.edu/Research/vmd/       Fax: 217-244-6078