[AMBER] per residue decompose energy error

From: Nisha Amarnath Jonniya <phd1601271002.iiti.ac.in>
Date: Thu, 29 Aug 2019 14:37:09 +0530

Dear Amber Users,

I am doing cMD simulation of protein-ligand complex. Complex contains
ligand and ATP analog with MN ions.
When I am calculating MMPBSA or MMGBSA , everything is fine and getting
results. But when I tried to run per residue decomposition using the script:

Input file for running PB and GB
   endframe=100000, verbose=1,
   interval=10, keep_files=0,
  igb=2, saltcon=0.100,
  idecomp=1, dec_verbose=1,
  csv_format = 1
Following errors come


*ailed with prmtop complex.prmtop!Error occured on rank 10.Exiting. All
files have been retained. bad atom type: Mn*

Can anyone help or guide me? why running decompose giving error while GB or
PB running smoothly.

Any suggestions will be highly appreciated.
Thanks and regards
Nisha Amarnath Jonniya
PhD Research Scholar
Biosciences and Biomedical Engineering
Indian Institute of Technology, Indore
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Received on Thu Aug 29 2019 - 02:30:02 PDT
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