Hello,
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
&general
startframe=7000, endframe=7500, interval=100, keep_files=0,
/
&gb
igb=8,
saltcon=0.150, surften=0.0072,
surfoff=0.0, molsurf=0,
/
&pb
istrng=0.150,
/
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:
'_MMPBSA_complex_gb_surf.dat.0'
How can I solve the problem? Looking forward to your reply.
Best regards,
Rui
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Received on Thu Jan 02 2020 - 16:30:02 PST
