Take a look at the _MMPBSA_*_gb.mdout and _MMPBSA_*_pb.mdout files. There
should be some helpful information in those files.
-Bill
On Wed, Jun 30, 2010 at 6:47 AM, Asfa Ali <asfa.iisc.gmail.com> wrote:
> Hi,
>
> I am running MMPBSA.py for the first time. The script I used for testing
> is:
>
> Input file for running PB and GB
> &general
> startframe=5700, endframe=6000, interval=10, verbose=1,
> # entropy=1,
> /
> &gb
> igb=2, saltcon=0.100
> /
> &pb
> istrng=0.100,
> /
>
> I am getting all the _MMPBSA* files but in FINAL_RES_MMPBSA.dat, I get only
> :
>
> | Run on Wed Jun 30 16:05:19 IST 2010
>
> |Input file:
> |--------------------------------------------------------------
> |Input file for running PB and GB
> |&general
> | startframe=5700, endframe=6000, interval=10, verbose=1,
> |# entropy=1,
> |/
> |&gb
> | igb=2, saltcon=0.100
> |/
> |&pb
> | istrng=0.100,
> |/
> |
> |--------------------------------------------------------------
> |Solvated complex topology file: com143d_wat.prmtop
> |Complex topology file: com143d_vac.prmtop
> |Receptor topology file: 143d_rec_vac.prmtop
> |Ligand topology file: lig_vac.prmtop
> |Initial mdcrd(s): 143de2K_md2_agn.mdcrd
> |
> |Best guess for receptor mask: ":1-24"
> |Best guess for ligand mask: ":25"
> |Ligand residue name is "LIG"
> |
> |Calculations performed using 31 frames.
> |Poisson Boltzmann calculations performed using internal PBSA solver in
> sander.
> |
> |All units are reported in kcal/mole.
>
> -------------------------------------------------------------------------------
>
> -------------------------------------------------------------------------------
>
> No other information is given. Can u plz tell me where am I going wrong?
>
> Thanks a lot..
> Asfa.
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>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Wed Jun 30 2010 - 06:30:04 PDT
