I have created my prmtops using ante-MMPBSA.py.
When I try to run MMPBSA.py to get deltaG information associated with bonding, I get the following:
SelectionError: Invalid selection! Integers expected.
Exiting. All files have been retained.
Here is my input file:
Input file for running PB and GB
&general
startframe=0, endframe=50, verbose=1, interval=5,entropy=1,
/
&gb
ifqnt=1, qm_residues=:*, qm_theory=AM1, qmcharge_com=-8, qmcharge_lig=4, qmcharge_rec=-12, igb=2, saltcon=0.100
/
&pb
istrng=0.100,
/
END
Is the problem with the salt concentration or ionic strength flags? Because I would think that those should be able to have non integer values.
Thanks in advance!
-Hunter
Hunter Brown
Bassoonist, Contrabassoonist, Composer, Chemical Engineering Major
University of New Mexico
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Received on Fri Aug 09 2013 - 09:30:03 PDT
