Dear Amber,
Here is the more detailed input:
ibrun MMPBSA.py.MPI -O -i mmgbsa.in -o result.dat -sp
protein_ligand_12A.prmtop -cp protein_ligand.prmtop -rp protein.prmtop -lp
ligand.prmtop -y protein_ligand_12A.mdcrd
For mmgbsa.in
Input file for running mmPBSA
&general
keep_files=2,use_sander=1,
/
&gb
igb=7, saltcon=0.100
/
The issue only occurs if I use igb=7 or 8. igb=1,2,5 are fine.
Thanks.
Cheers,
Henry
On Sat, Feb 2, 2013 at 9:08 PM, Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> That's your entire input?
> On Feb 2, 2013 6:50 PM, <psu4.uic.edu> wrote:
>
> > Dear Amber,
> >
> > When we use igb=7 or 8, there is an error message:
> > CalcError: "pathway" failed with prmtop "protein".prmtop.
> > error occured on rank "number".
> >
> > However, we don't encounter the same issue in igb=1 or 2 or 5.
> >
> > Here is the input file for igb=7 & 8
> >
> >
> >
> > &general
> > keep_files=2, use_sander=1,
> > /
> > &gb
> > igb=7, saltcon=0.100,
> > /
> >
> >
> >
> > Could someone help out? Thanks.
> >
> > Cheers,
> > Henry
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Sun Feb 03 2013 - 14:00:02 PST
