Hello,
My MMPBSA.py calculations error out whenever I try entropy=1
I notice the error in the ptraj input file attached below which list the residue as ",0-25" instead of ":1-25" When I make this change manually using the -make-mdins and use-mdins flags there's no error. Has anyone else ran into this problem before and if so how do you fix it?
_MMPBSA_ptrajentropy.in
trajin _MMPBSA_complex.mdcrd
reference _MMPBSA_avgcomplex.pdb
rms mass reference ,0-25
matrix mwcovar name comp.matrix ,0-25
analyze matrix comp.matrix out _MMPBSA_complex_entropy.out thermo reduce
Thanks
Huy Le
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Received on Mon May 06 2013 - 07:00:02 PDT
