VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue Dec 27 2011 - 09:46:32 CST

2011/12/27 Adrian JasiƄski <adrian_at_fizyka.umk.pl>:
> Hi all
>
> In menu in paratool in VMD is window called CHARMM style charges. I have
> found some information from 2009 that this is not completed yet.
> How about new verision of vmd 1.9?
> Is it completed or not?

no. the paratool author has moved on and nobody
has (yet) volunteered to continue the work. this is
a very unfortunate and frustrating yet very common
side effect of funding being mainly awarded for
research (and credit given) and not for software
development, thus projects get left behind when
research projects are dome, grad students graduate
and/or post docs find a "real" job.

FYI, here are the cvs changelog entries of the last two years.

sorry for the bad news,
     axel.

2011-06-27 22:20 saam

        * paratool_intcoor.tcl:

        rename hessiantransform to hesstrans to match the new tcl interface.

2011-06-20 14:11 saam

        * paratool.tcl:

        Removed unnecessary output.

2011-06-16 20:34 saam

        * paratool_readwrite.tcl:

        Include VMD version and paratool version into Paratool project files.

2011-06-16 20:33 saam

        * paratool_components.tcl:

        Removed unused variable.

2011-06-16 20:32 saam

        * paratool_atomedit.tcl:

        Fixed the atom property indexing bug reported by Brian Bennion.

2011-06-08 18:09 johns

        * paratool_intcoor.tcl:

        Fix call to non-existent "hesstrans" proc so it calls
"hessiantransform".

2011-03-09 17:21 johns

        * doc/index.html:

        updated version to match the code

2009-06-22 14:05 saam

        * paratool.tcl:

        Improved text of a menu item.
:

>
> If it is how I should prepare pdb file with system and water?
>
> Is new version of paratool user guide available?
>
> http://www.ks.uiuc.edu/Research/vmd/plugins/paratool/usersguide.html
>
>
> And my last question.
> Is there any tutorial with example input files for GAUSSIAN or GAMESS
> showing how to manage with CHARMM type charges.
>
> 

-- 
Dr. Axel Kohlmeyer
akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science and Technology
Temple University, Philadelphia PA, USA.