[AMBER] qm/mmpbsa calculations

From: Hector A. Baldoni via AMBER <amber.ambermd.org>
Date: Thu, 22 Jun 2023 20:06:26 -0300

Dear Amber users,

Apparently MMPBSA.py is not compatible with quick.cuda as a quantum
engine for qm/mmgbsa computations. Is this observation correct? Would it
be possible to circumvent this fact?
Thanks for any comments or suggestions.


  Dr. Hector A. Baldoni
  Profesor Titular (FQByF-UNSL)
  Investigador Adjunto (IMASL-CONICET)
  Area de Quimica General e Inorganica
  Universidad Nacional de San Luis
  Chacabuco 917 (D5700BWS)
  San Luis - Argentina
  hbaldoni at unsl dot edu dot ar
  Tel.:+54-(0)266-4520300 ext. 6157
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Received on Thu Jun 22 2023 - 16:30:02 PDT
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