Dear Amber users
I wanted to calculate dihedral phi,psi angle on output trajectory file of
PDB structure using ptraj but I am getting the error of *segmentation fault*.
It is not masking any atom post the 29th residue.
On using the same input in the extended structure built using tleap ptraj
seemed to work fine giving all the dihedral angles.
I am unable to understand the reason for such a discrepancy. the atom types
of both the files seemed fine.
Please find the topology file for linear extended structure (cathnew.prmtop)
and for the PDB structure (cath.prmtop) and also the ptraj input file as an
attachment with this mail.
if u can help me , i will be grateful
Best wishes
Kamakshi
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- application/octet-stream attachment: ptraj.in
Received on Mon May 06 2013 - 00:30:02 PDT
