Hi,
this week I encountered troubles with cpptraj. I tried to get distance of
two atoms from DCD trajectory, but cpptraj returned only 0.0 for all frames.
parm ../initial_neutral.psf
trajin trajectory.dcd
distance s1_bond1 :1243.O4 :451.HZ1 out poster/k868_popc.dat
When I use geometric center
distance s1_bond1 :1243.O4 :451.HZ1 out poster/k868_popc.dat geom
everything works fine.
I expect some bug in cpptraj. I use Amber Tools 12 with bugfixes 1-24.
VZ
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jan 24 2013 - 01:00:03 PST
