Dear amber users,
The following commands have been used in order to calculate the dihedral of the ligand.
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:
1.00 nan0x7fffffff
2.00 nan0x7fffffff
3.00 nan0x7fffffff
4.00 nan0x7fffffff
5.00 nan0x7fffffff
6.00 nan0x7fffffff
7.00 nan0x7fffffff
8.00 nan0x7fffffff
9.00 nan0x7fffffff
10.00 nan0x7fffffff
11.00 nan0x7fffffff
12.00 nan0x7fffffff
13.00 nan0x7fffffff
14.00 nan0x7fffffff
15.00 nan0x7fffffff
16.00 nan0x7fffffff
....
It seems that something is wrong.Then where is the problem? Can ptraj calculate the dihedral of ligand?If not,how should I do?
Thank you in advance.
hj zou
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Received on Mon Sep 27 2004 - 02:53:00 PDT
