*Hlo everyone *
*I am running the command for mmpbsa and gbsa which says:*
ante-MMPBSA.py -p solv_8e1x_noh.com.prmtop -c dry_complex.prmtop -s
:ions,water
ante-MMPBSA.py -p solv_8e1x_noh.com.prmtop -c receptor_dry.prmtop -s
:ions,water,ligand
ante-MMPBSA.py -p solv_8e1x_noh.com.prmtop -c ligand_dry.prmtop -s
"!(:ligand)"
MMPBSA.py -O -i mmpbsa.in -o mmpbsa.out -cp dry_complex.prmtop -rp
receptor_dry.prmtop
-lp ligand_dry.prmtop -y mD.nc
*But getting an error*
Loading and checking parameter files for compatibility...
cpptraj found! Using /apps/codes/amber20/amber20_src/bin/cpptraj
mmpbsa_py_energy found! Using
/apps/codes/amber20/amber20_src/bin/mmpbsa_py_energy
Preparing trajectories for simulation...
File "/apps/codes/amber20/amber20_src/bin/MMPBSA.py", line 99, in <module>
app.file_setup()
File
"/apps/codes/amber20/amber20_src/lib/python3.8/site-packages/MMPBSA_mods/main.py",
line 155, in file_setup
self.numframes, self.numframes_nmode = make_trajectories(INPUT, FILES,
File
"/apps/codes/amber20/amber20_src/lib/python3.8/site-packages/MMPBSA_mods/make_trajs.py",
line 104, in make_trajectories
traj.Strip(INPUT['ligand_mask'])
File
"/apps/codes/amber20/amber20_src/lib/python3.8/site-packages/MMPBSA_mods/make_trajs.py",
line 646, in Strip
raise InternalError('Cannot pass no mask to Strip!')
InternalError: Cannot pass no mask to Strip!
Fatal Error!
*How to rectify this kindly help!!!! *
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Received on Mon Jun 19 2023 - 00:30:03 PDT
