On Sun, Mar 14, 2010 at 5:56 AM, s. Bill <s_bill36.yahoo.co.uk> wrote:
> Dear AMBERI am trying to use MMPBSA.py to calculate the binding energy, where mm_pbsa.pl is not available for my system because of existence of zinc ion in my system. (I do know I can implement it in mm_pbsa_calceneent.pm file).But, the problem for mmpbsa.py is that, I have submitted my mmpbsa.in file as following
> Input file:Input file for running PB and GB in parallel&general endframe=20, verbose=1, /&gb igb=2, saltcon=0.000/&pb istrng=0.000, /
> It gives me an output without a calculations:|Input file for running PB and GB in parallel|&general| endframe=1, verbose=1,|/|&gb| igb=2, saltcon=0.000|/|&pb| istrng=0.000,|/|--------------------------------------------------------------|Solvated complex topology file: SolvatedComplex.prmtop|Complex topology file: Complex.prmtop|Receptor topology file: Receptor.prmtop|Ligand topology file: Ligand.prmtop|Initial mdcrd(s): Data.mdcrd||Best guess for receptor mask: ":1-292"|Best guess for ligand mask: ":293"|Ligand residue name is "X1"||Calculations performed using 1 frames.|Poisson Boltzmann calculations performed using internal PBSA solver in sander.||All units are reported in kcal/mole.--------------------------------------------------------------------------------------------------------------------------------------------------------------
>
> I have followed the mmpbsa.py thread discussing this problem on AMBER list, so I tried using initial_traj=1 without specifying -sp prmtop file. But, it gives me the following error:Error: Sander output is missing values! BOND = ************* ANGLE = 255832.2695 DIHED = 9628.0187
> How can I solve this issue?Also, I was wondering should I include the crystallic water molecules and ions in my receptor prmtop file.Thanks in advanceS. Bill
Try visualizing your system. Look at the mdcrd files created by
MMPBSA.py in some type of visualization program with the corresponding
prmtop files (VMD works well). This result is probably due to the
fact that the prmtop files and coordinate files are not matching up
(so if you try to visualize them, you will get a mess).
Good luck!
Jason
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--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Sun Mar 14 2010 - 10:00:03 PDT
