VMD-L Mailing List

From: BIN ZHANG (zhngbn_at_gmail.com)
Date: Thu May 07 2009 - 17:26:23 CDT

Dear all:

I met a quite peculiar error while using the NAMDEnergy plugin. I was
trying to calculate the internal energy of a peptide, and using the
following command,

set sel1 [atomselect top "chain D"]
namdenergy -nonb -sel $sel1

I would get a error " bad global exclusion count".
However, if I use :
namdenergy -nonb -sel $sel1 $sel1.
then everything seems to be working fine.

Can anyone explain to me why is this happening? Assuming the second
case is running correctly, would it twice as large as the first one?

Thanks,
Bin