Hi All,
I am trying to run MMPBSA job on Amber11 with AT1.5. For starting I tried to
follow the given tutorial at the Amber homepage. I copied all the required
files and put them in a folder..
The files are:
1err_prod.mdcrd 1err.solvated.prmtop complex.prmtop ligand.prmtop
mmpbsa.in receptor.prmtop
When I tried to run command
* /opt/amber11/amber11/exe/MMPBSA.MPI -O -i mmpbsa.in -o
FINAL_RESULTS_MMPBSA.dat -sp 1err.solvated.prmtop -cp complex.prmtop -rp
receptor.prmtop -lp ligand.prmtop -y *.mdcrd*
I got following error message:
Running MMPBSA.MPI on 1 processors...
Reading command-line arguments and input files...
Loading and checking parameter files for compatibility...
ptraj found! Using /opt/amber11/amber11/bin/ptraj
mmpbsa_py_energy found! Using /opt/amber11/amber11/bin/mmpbsa_py_energy for
GB calculations
mmpbsa_py_energy found! Using /opt/amber11/amber11/bin/mmpbsa_py_energy for
PB calculations
Preparing trajectories for simulation...
50 frames were read in and processed by ptraj for use in calculation.
Beginning GB calculations with mmpbsa_py_energy...
calculating complex contribution...
calculating receptor contribution...
calculating ligand contribution...
Beginning PB calculations with mmpbsa_py_energy...
calculating complex contribution...
PB Info in pb_read(): npopt has been overwritten with inp
*/opt/amber11/amber11/bin/mmpbsa_py_energy: symbol lookup error:
/opt/amber11/amber11/bin/mmpbsa_py_energy: undefined symbol: __svml_sincos2*
Please suggest me how to get rid of this issue.
Thanks and Regards,
Hirdesh Kumar
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Received on Wed Sep 28 2011 - 22:00:05 PDT
