Hi Bill,
Thank you for the files. I did what you suggested. Unfortunately, with your
mdin files, I still got this sander problem saying "error in reading
namelist cntrl". Not knowing why this happened...
Many thanks for your help. :-)
Regards,
Qiong
On Fri, May 18, 2012 at 8:20 PM, Bill Miller III <brmilleriii.gmail.com>wrote:
> So according to your error message, sander is having a problem reading the
> sander input file written by MMPBSA.py. Unfortunately, I can't see where
> the problem is. The input file being written by my version of MMPBSA.py is
> slightly different, but works fine for me. I have attached the actual
> sander input files to this e-mail. Try using those by utilizing the
> -use-mdins flag for MMPBSA.py.
>
> MMPBSA.py -i mmgbsa.in -cp 9nd-35w.top -rp 9nd.top -lp 35w.top -y
> 9nd-35w.mdcrd -use-mdins
>
> Note that you also will not want to use the -O flag in the command since
> that will obviously remove those files before the calculation. You will
> also need to switch which prmtop corresponds to the receptor and ligand
> from how you had it compared to how I used it. Good luck and I hope this
> works for you.
>
> -Billy
>
> On Fri, May 18, 2012 at 5:37 PM, Qiong Zhang <qiong.zhang.qzh.gmail.com
> >wrote:
>
> > Here it is.
> > In my case, the calculation of complex contribution is not finished...
> > Qiong
> >
> > On Fri, May 18, 2012 at 5:06 PM, Bill Miller III <brmilleriii.gmail.com
> > >wrote:
> >
> > > I did see the CalcError message. It following the message that I
> > previously
> > > showed about the _MMPBSA_dummycomplex.inpcrd.1 missing file.
> > >
> > > Beginning GB calculations with
> > > /Users/bmiller/Source/Amber_git_HPC/amber/bin/sander
> > > calculating complex contribution...
> > > calculating receptor contribution...
> > >
> > > Error opening unit 30: File "_MMPBSA_dummyreceptor.inpcrd.1" is
> > missing
> > > or unreadable
> > > CalcError: /Users/bmiller/Source/Amber_git_HPC/amber/bin/sander failed
> > with
> > > prmtop 9nd.top!
> > > Exiting. All files have been retained.
> > >
> > > Can you attach your entire _MMPBSA_complex_gb.mdout.0 file in an
> e-mail?
> > >
> > > -Bill
> > >
> > > On Fri, May 18, 2012 at 3:57 PM, Qiong Zhang <
> qiong.zhang.qzh.gmail.com
> > > >wrote:
> > >
> > > > I got this file _MMPBSA_dummyreceptor.inpcrd produced and the program
> > > > stopped during the calculation of complex contribution
> > > > (_MMPBSA_complex_gb.mdout.0).
> > > >
> > > > Qiong
> > > >
> > > > On Fri, May 18, 2012 at 3:52 PM, Qiong Zhang <
> > qiong.zhang.qzh.gmail.com
> > > > >wrote:
> > > >
> > > > > I did not see this error - Error opening unit 30: File
> > > > > "_MMPBSA_dummyreceptor.inpcrd.1" is missing or unreadable.
> > > > > But did you see sander error I mentioned above please?
> > > > > Qiong
> > > > >
> > > > >
> > > > >
> > > > > On Fri, May 18, 2012 at 3:46 PM, Bill Miller III <
> > > brmilleriii.gmail.com
> > > > >wrote:
> > > > >
> > > > >> I ran the calculation and got the following error message written
> to
> > > the
> > > > >> screen:
> > > > >>
> > > > >> Error opening unit 30: File "_MMPBSA_dummyreceptor.inpcrd.1" is
> > > > missing
> > > > >> or unreadable
> > > > >>
> > > > >> Did you see something like this, also? Something similar was also
> at
> > > the
> > > > >> end of the mdout file.
> > > > >>
> > > > >> Once I fixed this bug the calculation ran just fine for me. Let me
> > > know
> > > > if
> > > > >> this is actually your problem and I will let you know how to fix
> it.
> > > > >>
> > > > >> -Bill
> > > > >>
> > > > >> On Fri, May 18, 2012 at 3:14 PM, Qiong Zhang <
> > > qiong.zhang.qzh.gmail.com
> > > > >> >wrote:
> > > > >>
> > > > >> > The files have been sent to you. Thanks!
> > > > >> > Qiong
> > > > >> >
> > > > >> > On Fri, May 18, 2012 at 3:02 PM, Bill Miller III <
> > > > brmilleriii.gmail.com
> > > > >> > >wrote:
> > > > >> >
> > > > >> > > Can you send me the files (prmtops, 1-2 frame trajectory, and
> > your
> > > > >> input
> > > > >> > > file) and I will try them and see if I can reproduce the
> error?
> > > > >> > >
> > > > >> > > -Bill
> > > > >> > >
> > > > >> > > On Fri, May 18, 2012 at 2:56 PM, Qiong Zhang <
> > > > >> qiong.zhang.qzh.gmail.com
> > > > >> > > >wrote:
> > > > >> > >
> > > > >> > > > Thanks for the suggestion. But you are right. Tried setting
> > > > >> > use_sander=1,
> > > > >> > > > the same problem still appeared.
> > > > >> > > > Qiong
> > > > >> > > >
> > > > >> > > > On Fri, May 18, 2012 at 2:49 PM, Bill Miller III <
> > > > >> > brmilleriii.gmail.com
> > > > >> > > > >wrote:
> > > > >> > > >
> > > > >> > > > > 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
> > > > >> > > > > _______________________________________________
> > > > >> > > > > 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
> > > > >> > > _______________________________________________
> > > > >> > > 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
> > > > >> _______________________________________________
> > > > >> 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
> > > _______________________________________________
> > > 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
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
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Received on Fri May 18 2012 - 20:30:03 PDT
