VMD-L Mailing List

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Tue May 24 2016 - 03:02:26 CDT

Dear VMD Developers,

 

there's a bug in the Namdenergy feature of VMD causes periodic interactions
to not be fully considered. I think it is related to NAMD being started
without a box, so NAMD doesn't initially

create a valid pairlist. The failure can easily be seen when analyzing a
system containing two compounds, that do only meet across pbc boundary. One
obtains just zero interaction energies.

 

Best wishes

 

Norman Geist