Dear Amber/Ptraj users
I am trying to compute the radial distribution function between the heavy
atoms of two atom sets. Here's the ptraj input file
trajin crdfile
radial radial_file 0.1 7.0 :ISO & !.H= :1-161 & !.H=
The solvent mask is [:ISO & !.H=], the solute-mask is [:1-161 & !.H=]
Every time I try to run ptraj I have the following error:
...
PTRAJ: radial radial_DHFR_ISO 0.1 7.0 :ISO & !.H= :1-161 & !.H=
Mask [:ISO] represents 4836 atoms
Error: illegal binary operation
I've tried other binary operations but always obtain the same error. Is the
'radial' function capable of parsing masked expressions involving the '&'
symbol?
Best regards,
-Jose
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Received on Thu May 06 2010 - 19:00:03 PDT
