[AMBER] regarding mmpbsa

From: Asfa Ali <asfa.iisc.gmail.com>
Date: Wed, 30 Jun 2010 16:17:49 +0530


I am running MMPBSA.py for the first time. The script I used for testing

Input file for running PB and GB
   startframe=5700, endframe=6000, interval=10, verbose=1,
# entropy=1,
  igb=2, saltcon=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
| startframe=5700, endframe=6000, interval=10, verbose=1,
|# entropy=1,
| igb=2, saltcon=0.100
| 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
|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..
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Received on Wed Jun 30 2010 - 04:00:03 PDT
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