AMBER Archive (2004)

Subject: Re: AMBER: dihedral

From: Thomas E. Cheatham, III (
Date: Sun Sep 26 2004 - 21:13:42 CDT

> 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.


dihedral dih :1_at_N1 :1_at_C17 :1_at_C18 :1_at_O4

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