[AMBER] MMGBSA energy decomposition per frame

From: Thomas Evangelidis <tevang3.gmail.com>
Date: Sun, 28 May 2017 15:29:19 +0200

Greetings,

Is it possible to have the per residue decomposition of the MMGBSA binding
free energy for every frame? This is the script I used to get the total
DeltaG decomposition:


    &general
      ligand_mask=":LIG",
      receptor_mask="!:LIG",
      startframe=1 ,
    ! endframe=8 ,
      interval=1 ,
      netcdf=1 ,
      entropy=0 ,
      keep_files=0 ,
      verbose=2 ,
    /

    &gb
      igb=5,
      saltcon=0.200,
    /

    &decomp
      idecomp=3, print_res='139, 92, 33, 37, 36, 40, 209, 123, 169, 135,
82, 83, 93, 81, 94, 171, 78'
      dec_verbose=1,
    /

-- 
======================================================================
Dr Thomas Evangelidis
Post-doctoral Researcher
CEITEC - Central European Institute of Technology
Masaryk University
Kamenice 5/A35/2S049,
62500 Brno, Czech Republic
email: tevang.pharm.uoa.gr
          tevang3.gmail.com
website: https://sites.google.com/site/thomasevangelidishomepage/
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Received on Sun May 28 2017 - 06:30:04 PDT