From: Rui Chen <rchen6.ualberta.ca>
Date: Thu, 2 Jan 2020 17:27:54 -0700


I am running MMPBSA for the first time using the following script: (because
I only want to check if the script works or not, so I specified large
interval, so that I can get results in 5 min)
Input file for running GB & PB
   startframe=7000, endframe=7500, interval=100, keep_files=0,


  saltcon=0.150, surften=0.0072,

  surfoff=0.0, molsurf=0,

I got the following error when I run PBSA and GBSA together: CalcError:
/cm/shared/apps/amber16/bin/mmpbsa_py_energy failed with prmtop com.prmtop!
PB Bomb in pb_aaradi(): No radius assigned for atom 6615 C1 Cg

When I run GBSA alone, I got a different error:
IOError: [Errno 2] No such file or directory:

How can I solve the problem? Looking forward to your reply.

Best regards,
AMBER mailing list
Received on Thu Jan 02 2020 - 16:30:02 PST
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