> trajin md1.crd 1 50
> trajin md2.crd 1 50
> dihedral dih .N1:1 .C17:1 .C18:1 .O4:1 out tor.dat
> go
> The following is part of the output file,tor.dat:กก
> 1.00 nan0x7fffffff
> 2.00 nan0x7fffffff
Make sure that 4 atoms were properly selected by looking at the output
from ptraj. My guess is that the atom selection did not work.
Try:
dihedral dih :1.N1 :1.C17 :1.C18 :1.O4
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Received on Mon Sep 27 2004 - 03:53:00 PDT
