Dear Amber Users
I’d like to use quasi-harmonic entropy approximation in MMPBSA calculations.
I’m getting an error which I don’t know how to troubleshoot:
Beginning quasi-harmonic calculations with /Users/david/bin/amber14/bin/cpptraj
Error: DataSet_Modes: bad eigenvalue 0 = 0.000000
Error: in Analysis # 0
The full error is here: https://gist.github.com/davipatti/506336fc3fb8e6253500 <https://gist.github.com/davipatti/506336fc3fb8e6253500>
The standard GB portion of the calculation runs fine, and I have no errors running MMPBSA.py on this topology without entropy approximation.
_MMPBSA_cpptraj_entropy.out: https://gist.github.com/davipatti/412db796d9036779cd3a <https://gist.github.com/davipatti/412db796d9036779cd3a>
Many thanks for your time and any advice
David
______________
David J. Pattinson
PhD Student in the Centre for Pathogen Evolution
Department of Zoology
University of Cambridge
Downing St
Cambridge CB2 3EJ
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Received on Sat Jun 20 2015 - 07:30:03 PDT
