Hi Elvis!
When I put:
$AMBERHOME/bin/MMPBSA.py -O -i mmgbsa.in -o r_500_prod1.mmgbsa.results.dat
-eo r_500_prod1.mmgbsa.per-frame.dat \
-sp r_500.wet.complex.prmtop -cp r_500.gas.complex.prmtop -rp
r_500.gas.receptor.prmtop -lp r_500_aux.gas.ligand.prmtop -y r_500_prod1.nc
I have a error-log:
InputError: Invalid input. Terminate each namelist prior to starting
another one.
Enter `MMPBSA.py --help` for help
the mmgbsa.in is:
mmgbsa r_500 analysis
&general
interval=1, netcdf=1,
keep_files=0,
&gb
igb=8,
saltcon=0.0, surften=0.0072,
surfoff=0.0, molsurf=0,
&nmode
drms=0.001, maxcyc=10000,
nminterval=5000, nmendframe=10000,
nmode_igb=1,
/
Do you now the mistake?
When I try with the tutorial amber with .mdcrd i do not have problem
El lun., 24 ago. 2020 a las 14:50, Elvis Martis (<elvis_bcp.elvismartis.in>)
escribió:
> Yes!
> That is a valid format.
> Best Regards
> Elvis
>
>
>
> On Mon, 24 Aug 2020 at 23:11, Camila Mara Clemente <
> camilamaraclemente.gmail.com> wrote:
>
> > Hi
> >
> > Can I use my trajectories in format .nc in MMPBSA.py?
> >
> > Thank you
> >
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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--
*Camila*
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Received on Mon Aug 24 2020 - 11:00:03 PDT
