Hello,
I have an “artificial” molecule, which was obtained by removing portions of the original one in order to enhance the calculations in MMPBSA. In the complex and the receptor there is a disulfide bridge between CYX residues in different chains. All seems to be OK until I run the MMPBS.py where I get the error listed above.
Atom 1512 is in the chain that contains the second CYX.
I read the archive discussion
http://archive.ambermd.org/201409/0451.html but there it does not offer a solution for running MMPBSA.py, rather it offers a solution in cpptraj.
There is also a promise for a fix.
Could you suggest what to do.
Thanks for your help
Roman Osman
Department of Structural and Chemical Biology, Box 1677
Mount Sinai School of Medicine
New York, NY 10029
roman.osman.mssm.edu<mailto:
roman.osman.mssm.edu>
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Received on Mon Oct 05 2015 - 12:00:03 PDT
