AMBER Archive (2008)

Subject: AMBER: mmpbsa

From: Henrik Öberg (henrikob_at_kth.se)
Date: Tue Sep 02 2008 - 06:36:55 CDT

Hi AMBER users,
I have a problem calculating the binding free energy of my complex. After generating the snapshots using mmpbsa.pl, which I think works just fine, the problem presents itself when I start the binding energy calculations. Directly after executing the folllowing command:
$AMBERHOME/exe/mm_pbsa.pl binding_energy_13.mmpbsa > binding_energy_13.log,
where binding_energy_13.mmpbsa holds the input specifications, I get an error message just telling me the run was not successfull, which is not very informative..
Has anyone encountered a similar problem?
Thankful for any help!
Cheers
Henrik Oberg,
KTH Sweden
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