Hi everybody,
I'm trying to to get the backbone rms after a 2ns equilibration
I'm using: ptraj my.prmtop ptraj.in
where ptraj.in is:
trajin equil_2ns.rst
center :1-123
image center familiar
rms fist out equil_2ns_rms.out :1-123.CA
trajout equil_2ns_nice.crd nobox
I'm getting the following error message:
Setting box to be an exact truncated octahedron, angle is 109.471221
PTRAJ: Processing input from file ptraj.in
PTRAJ: trajin equil_2ns.rst
Checking coordinates: equil_2ns.rst
PTRAJ: center :1-123
Mask [:1-123] represents 1966 atoms
PTRAJ: image center familiar
Mask [*] represents 14271 atoms
PTRAJ: rms fist out equil_2ns_rms.out :1-123.ca
ERROR in tokenize(): wrong syntax
You help in solving this problem will be greatly appreciated.
George
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Received on Mon May 30 2011 - 09:00:02 PDT
