Try setting use_sander=1 in your MMPBSA.py input file. The decomposition
analysis can only be run with the sander executable (e.g. it cannot be done
with mmpbsa_py_energy). By setting use_sander=0 in your input file, you may
be trying to get MMPBSA.py to use mmpbsa_py_energy for the energy
calculations instead of using sander like it should.
I am not convinced this is the issue since sander is mentioned in the
output message, but either way your input file is contradicting what the
program should be doing with a decomposition calculation anyway.
-Bill
On Fri, May 18, 2012 at 2:43 PM, Qiong Zhang <qiong.zhang.qzh.gmail.com>wrote:
> In fact, in the command line I used $AMBERHOME/bin/MMPBSA.py, so it won't
> go wrong. And in the output it clearly shows the MMPBSA.py executables
> (mmpbsa_py_energy,cpptraj) are from AT12. And sander is from Amber11.
> What else should I check please? Thanks!
> Qiong
>
> On Fri, May 18, 2012 at 2:35 PM, Bill Miller III <brmilleriii.gmail.com
> >wrote:
>
> > If you type `which MMPBSA.py` does the MMPBSA.py executable from
> > AmberTools12 appear correctly? And have you applied all bugfixes for
> > AmberTools12?
> >
> > -Bill
> >
> > On Fri, May 18, 2012 at 2:29 PM, Qiong Zhang <qiong.zhang.qzh.gmail.com
> > >wrote:
> >
> > > Dear Amber users,
> > > I compiled the newest Ambertools12 under my home directory. And I need
> to
> > > use Amber11 in another directory in the cluster. In order to use the
> > Amber
> > > executables from amber11/bin, but to use the AmberTools 12 executables
> > from
> > > amber12/bin, I followed the instructions by Jason on this page
> > > http://jswails.wikidot.com/installing-ambertools-12-and-older-amber
> > > export AMBERHOME=/home/user/amber12
> > > export PATH=$PATH:/home/user/amber12/bin:/home/user/amber11/bin
> > >
> > > The input file is as follows:
> > >
> > > &general
> > > search_path=1,startframe=1, endframe=1, interval=1, verbose=2,
> > > strip_mask=":Cl-", entropy=0, use_sander=0, netcdf=0,debug_printlevel=1
> > > /
> > > &gb
> > > igb=2
> > > /
> > > &decomp
> > > idecomp=1, print_res="1-2",dec_verbose=2
> > > /
> > >
> > > With search_path=1, the program did find the sander, but ended with a
> > > sander error:
> > >
> > > *CalcError: /lap/amber/11.0.17_AT1.5/bin/sander failed with prmtop
> > > ../prmtop2/9nd-35w.top*
> > >
> > > And at the end of file _MMPBSA_complex_gb.mdout.0, it has:
> > >
> > > Here is the input file:
> > >
> > > File generated by MMPBSA.py
> > > &cntrl
> > > ncyc=0, cut=999.0, nsnb=99999, gbsa=2,
> > > ntb=0, dec_verbose=2, imin=5,
> > > idecomp=1, extdiel=80.0, igb=2,
> > > surften=0.0072,
> > > /
> > > Residues considered as REC
> > > RRES 2 36
> > > END
> > > Residues considered as LIG
> > > LRES 1 1
> > > END
> > > Residues to print
> > > RES 1 2
> > > END
> > > END
> > > * error in reading namelist cntrl*
> > >
> > > If I commented out the decomp part in the input file, it works fine.
> And
> > > there is no problem if Amber11 and Ambertools1.5 under the same
> directory
> > > were used.
> > >
> > > Could you please suggest what might be wrong here? Thanks!
> > >
> > > Qiong
> > > _______________________________________________
> > > AMBER mailing list
> > > AMBER.ambermd.org
> > > http://lists.ambermd.org/mailman/listinfo/amber
> > >
> >
> >
> >
> > --
> > Bill Miller III
> > Quantum Theory Project,
> > University of Florida
> > Ph.D. Graduate Student
> > 352-392-6715
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Fri May 18 2012 - 12:00:05 PDT
