[AMBER] MMPBSA.py 3DRISM error

From: Jesper Soerensen <lists.jsx.dk>
Date: Thu, 15 Sep 2011 03:52:49 +0200

Hey all,




I am running an alanine scanning calculations with the new 3DRISM
solvent model. I have used default settings.




The error I get is this:




getpdb: can't open file _MMPBSA_mutant_complex.pdb

close failed in file object destructor:

IOError: [Errno 9] Bad file descriptor




I do have a pdb file of the complex with the alanine mutation that I
used to generate the mutant_complex.prmtop file, so I can just manually
copy this over, but aren't the _MMPBSA*... files supposed to be created
by the script?




Best regards,

Jesper
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Received on Wed Sep 14 2011 - 19:00:03 PDT
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