Hi
All the prmtop files are generated at the beginning.
Alternatively, you can prepare receptor.prmtop and ligand.prmtop using
ante-MMPBSA.py from the complex.prmtop.
The prmtop files do not contain coordinates, so they do not change after
you have completed all the phases of your simulation.
Your input and commands look good.
I hope this helps.
Best Regards
ElMa
On Wed, 6 May 2020 at 16:49, Renato Araujo <renatoacufpa.gmail.com> wrote:
> 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 - 05:30:04 PDT
