VMD-L Mailing List

From: Corey Fugate (fugate_at_hawaii.edu)
Date: Mon May 03 2010 - 13:42:02 CDT

        I followed the user's guide verbatim. Loaded base model, loaded QM
optimization, loaded hessian. Has anyone gotten this to work?

                                Corey

On Apr 30, 2010, at 3:38 AM, Axel Kohlmeyer wrote:

> On Fri, Apr 30, 2010 at 12:30 AM, Corey Fugate <fugate_at_hawaii.edu>
> wrote:
>> I'm getting an error message in paratools "Cannot find
>> molecule -1 in
>> atomselect's 'mo...'" when I try to scale the charges for charmm
>> style
>> charges. The program no longer responds at this point. I do not
>> have a
>> molecule loaded under the -1 ID because I'm just trying alanine as
>> a test,
>> so I don't know why it looking in -1 or what it's looking for.
>
> did you load the required molecules?
> i am just guessing here, i never used paratool myself,
> but if you pop the GUI open, there are 4 entries that
> default to molecule id -1 (i.e. invalid). i suppose that
> you have to load all or some of those molecules first.
>
> axel.
>
>
>>
>> Any help would be great,
>>
>> Corey
>>
>>
>>
>
>
>
> --
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com
> http://sites.google.com/site/akohlmey/
>
> Institute for Computational Molecular Science
> Temple University, Philadelphia PA, USA.
>