Hello
I am running mmpbsa in amber18 using the following command" MMPBSA-1.py -O -i mmpbsa.in -o mmpbsa.dat -do final_mmpbsa.dat -sp com_solvated.prmtop -cp com.prmtop -rp ras.prmtop -lp raf.prmtop -y md.crd"
But I am encountering an error which says "Loading and checking parameter files for compatibility...
sander found! Using /mnt/disk1/software/AMBER18/amber18/bin/sander
cpptraj found! Using /mnt/disk1/software/AMBER18/amber18/bin/cpptraj
File "/mnt/disk1/software/AMBER18/amber18/bin/MMPBSA-1.py", line 99, in <module>
app.file_setup()
File "/mnt/disk1/software/AMBER18/amber18/lib/python2.7/site-packages/MMPBSA_mods/main.py", line 141, in file_setup
create_inputs(INPUT, self.normal_system, self.pre)
File "/mnt/disk1/software/AMBER18/amber18/lib/python2.7/site-packages/MMPBSA_mods/createinput.py", line 56, in create_inputs
com_card, rc_card, lc_card = prmtop_system.Group(INPUT['print_res'],True)
File "/mnt/disk1/software/AMBER18/amber18/lib/python2.7/site-packages/MMPBSA_mods/parm_setup.py", line 541, in Group
rec_group_type, lig_group_type)
File "/mnt/disk1/software/AMBER18/amber18/lib/python2.7/site-packages/MMPBSA_mods/parm_setup.py", line 591, in _binding_group
self._select_residues(selection)
File "/mnt/disk1/software/AMBER18/amber18/lib/python2.7/site-packages/MMPBSA_mods/parm_setup.py", line 829, in _select_residues
raise SelectionError('Invalid selection! Integers expected.')
SelectionError: Invalid selection! Integers expected."
And the input file MMPBSA content is "
&general
endframe = 10000,
verbose = 1,
strip_mask = ":WAT:CL:CLO:IB:K:LI:MG:NA:NB",
/
&gb
igb = 5, saltcon = 0.100,
/
&pb
istrng = 0.100,
/
&decomp
idecomp = 1, print_res = ":1-77", dec_verbose = 1,
/"
How to rectify this kindly help as I am badly stuck in this.
Thank you,
Regards
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Received on Thu Jun 29 2023 - 19:00:02 PDT
