From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Fri Apr 16 2010 - 07:17:38 CDT
Hi Neelanjana,
Can you please send me (off-list) a set of input files so that I can
try and reproduce this behavior?
Best,
Jerome
On 16 April 2010 12:29, Neelanjana Sengupta <senguptan_at_gmail.com> wrote:
> Hi NAMD experts,
>
> I am defining an rg colvar component as follows:
>
> gyration {
> # atom group definition:
> atoms {
> atomsFile s1.pdb
> atomsCol O
> atomsColValue 2.0
> }
> }
>
> However, NAMD fails to recognize this atom group definition, and complains:
>
> colvars: Initializing atom group "atoms".
> colvars: Error: no atoms defined for atom group "atoms".
>
> I could not figure out the problem here. I have used a similar module for a
> reference structure in RMSD (refPositionsFile, refPositionsCol,
> refPositionsColValue), and that had worked...
>
> Some pointers would be very helpful.
>
> Thanks,
> Neelanjana
>
>
>
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