Hello,
I am triying to use cpptraj to calculate the surface area with the
command surf in a pdb file (a pdb file downloaded from rcsb). I dowonloaded
AmberTools 1.5, applied buxfix.all and compiled it with gcc gnu (version 4.4.5
(Debian 4.4.5-8)) in a 64 bits system. I am using cpptraj V1.1.2
My input is
...............................................................................
parm 1mbn.pdb
trajin 1mbn.pdb
parminfo :1
surf r1 :1 out sasa.dat
...............................................................................
I attached the output. Apparently the program finishes as the output
prints "Complete" just before "Segmentation fault".
Can anybody help me?
Is the answer that cpptraj cannot compute the surface without
hydrogens?
Thanking you in advance
Guillermo Mulliert
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Received on Wed Mar 07 2012 - 08:00:03 PST
