Dear Amber users,
I am trying to calculate the binding energy and keeping explicit water
molecules with MMPBSA( amber14 and ambertools15 ).
I keep running into the error as below,
“ CalcError: /opt/amber14/bin/cpptraj failed with prmtop
2HIM-asp-active-1-loop-m-cp-w.prmtop! “
I looked for an error in the _MMPBSA_complex_gb.mdout.0 file
“ VDWAALS = -nan EEL = -nan EGB = -nan”
Does anyone have the tutorial or scripts for calculating the binding energy
and keeping explicit water molecules with MMPBSA.
Thank you very much in advance for the help,
Cheers,
Cheng-Han Yang
PhD student , Department of Chemistry
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Received on Thu Apr 07 2016 - 21:30:04 PDT
