Dear Amber users
Please I need help
I'm looking to perform the MMGBSA-DECOM calculation as my script mustard.
MMGBSA-DECOM
&general
startframe=47500, endframe=50000, interval=1,
verbose=2, keep_files=2, debug_printlevel=2,
/
&gb
igb=5, saltcon=0.0,
/
&decomp
idecomp=2, dec_verbose=1, csv_format=0, print_res="1-306"
/
According to the command
mpirun -np 8 MMPBSA.py -O -i mmpbsa.in -o MMGBSA.dat -do DECOMP_MMGBSA.dat
-sp complex_solvated.prmtop -cp complex.prmtop -rp receptor.prmtop -lp
ligand.prmtop -y * .mdcrd
I need the prmtop files:
complex_solvated.prmtop
complex.prmtop
receiver.prmtop
ligand.prmtop
My doubt.
These prmtop files are generated after the DM production phase or these
prmtop files are generated there at the beginning (phases that we are
preparing the system to minimize, heat and balance)
Any help is welcome
Renato Costa
Federal Institute of Pará
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Received on Wed May 06 2020 - 04:30:02 PDT
