Hi,
In the _MMPBSA_ptraj1.out following is written:
Setting box to be an exact truncated octahedron, angle is 109.471221
PTRAJ: Processing input from file _MMPBSA_cenptraj.in
PTRAJ: trajin 1.mdcrd 1 20 1
Checking coordinates: 1.mdcrd
gunzip: stdout: Broken pipe
checkCoordinates(): Could not predict number of frames for AMBER trajectory
file: 1.mdcrd
If this is not a compressed file then there is a problem
gunzip: stdout: Broken pipe
Rank: 0 Atoms: 1092659 FrameSize: 26551647 TitleSize: 81 NumBox: 4 Seekable
0
PTRAJ: trajin _MMPBSA_complex.mdcrd 1 20 1
Checking coordinates: _MMPBSA_complex.mdcrd
Could not process trajectory _MMPBSA_complex.mdcrd
PTRAJ: trajin _MMPBSA_ligand.mdcrd 1 20 1
Checking coordinates: _MMPBSA_ligand.mdcrd
Could not process trajectory _MMPBSA_ligand.mdcrd
PTRAJ: trajin _MMPBSA_receptor.mdcrd 1 20 1
Checking coordinates: _MMPBSA_receptor.mdcrd
At present I am only analyzing 1 ns of the production run for the GBSA
calculation. I have compressed the .mdcrd file using gzip. But it seems
that compressed .mdcrd is not read properly. I think this is creating the
problem. There is any another way to slove the problem?
mani
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Received on Tue Jul 12 2011 - 14:30:03 PDT
