Sander finds all the parameter files and I double checked that there is all
the permutations.
Emmanuel
On Tue, Nov 15, 2011 at 11:21 AM, Brian Radak <radak004.umn.edu> wrote:
> Another possibly stupid suggestion: try double checking the slko files? I
> don't remember how sander expects them to be named or even if that behavior
> is hard coded. Obviously you would need all permutations of the atoms
> present.
>
>
> On Tue, Nov 15, 2011 at 1:12 PM, Emmanuel Baribefe Naziga <
> baribefe.gmail.com> wrote:
>
> > Thanks for your comments. However, dftb_telec values of 100 and 300 it
> does
> > not help solve the problem.
> >
> > Emmanuel
> >
> > On Tue, Nov 15, 2011 at 10:06 AM, Adrian Roitberg <roitberg.ufl.edu>
> > wrote:
> >
> > > look at the dftb_telec flag, described in the Ambertools manual and see
> > > if it helps.
> > >
> > > On 11/15/11 12:01 PM, Emmanuel Baribefe Naziga wrote:
> > > > Hi Brian,
> > > >
> > > > I did check that and all is fine. The same inputs run without any
> > > problems
> > > > in PM3.
> > > >
> > > > Emmanuel
> > > >
> > > > On Tue, Nov 15, 2011 at 6:49 AM, Brian Radak<radak004.umn.edu>
> wrote:
> > > >
> > > >> Emmanuel,
> > > >>
> > > >> This is perhaps obvious and therefore not too helpful, but whenever
> I
> > > get
> > > >> such errors (although I primarily use NDDO methods) I first double
> > check
> > > >> that my system charge is correct and then visualize the system to
> > ensure
> > > >> that the starting point is reasonable. I've never used the QM/GB
> > > options
> > > >> before, does a gas phase calculation give the same error?
> > > >>
> > > >> Regards,
> > > >> Brian
> > > >>
> > > >> On Mon, Nov 14, 2011 at 6:39 PM, Emmanuel Baribefe Naziga<
> > > >> baribefe.gmail.com> wrote:
> > > >>
> > > >>> Hello everyone,
> > > >>>
> > > >>> I am having some errors with DFTB calculation and I am hoping to
> get
> > > some
> > > >>> pointers on how to solve this problem.
> > > >>>
> > > >>> My input file is as follows:
> > > >>>
> > > >>> DFTB GB minimization
> > > >>> &cntrl
> > > >>> imin =1,irest=0,
> > > >>> maxcyc=10000,ncyc=100,
> > > >>> ntpr=1,
> > > >>> ntb=0, cut=999.,
> > > >>> ntt=0,
> > > >>> ifqnt=1,
> > > >>> ntwx = 10,
> > > >>> igb=1
> > > >>> /
> > > >>> &qmmm
> > > >>> qmmask=':*'
> > > >>> qm_theory='DFTB',
> > > >>> tight_p_conv=0,
> > > >>> scfconv=1.0d-8,
> > > >>> qmcharge=0,
> > > >>> printcharges=0,
> > > >>> dftb_disper=0,
> > > >>> dftb_chg=0,
> > > >>> dftb_maxiter=70,
> > > >>> qmgb=2,
> > > >>> qmshake=0,
> > > >>> writepdb=1
> > > >>> /
> > > >>>
> > > >>> I keep getting error messages like:
> > > >>> NSTEP ENERGY RMS GMAX NAME
> > > NUMBER
> > > >>> 1879 -5.1187E+03 4.9065E-02 2.0210E-01 C2
> > > 19
> > > >>>
> > > >>> BOND = 0.0000 ANGLE = 0.0000 DIHED =
> > > >>> 0.0000
> > > >>> VDWAALS = 0.0000 EEL = 0.0000 EGB =
> > > >>> -33.5978
> > > >>> 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT =
> > > >>> 0.0000
> > > >>> DFTBESCF= -5085.0779
> > > >>>
> > > >>> QMMM SCC-DFTB:
> ***************************************************
> > > >>> QMMM SCC-DFTB: ERROR ON EWEVGE (Eigenvalue solver).
> > > >>> QMMM SCC-DFTB: ewevge: ier = 118 inner_scf_count=
> > 1
> > > >>> QMMM SCC-DFTB:
> ***************************************************
> > > >>>
> > > >>> QMMM SCC-DFTB: !!!! ============= WARNING ============= !!!!
> > > >>> QMMM SCC-DFTB: Convergence could not be achieved in this step.
> > > >>> QMMM SCC-DFTB: The calculation will continue, but energies and
> > > >>> QMMM SCC-DFTB: forces for this step will not be accurate.
> > > >>>
> > > >>> QMMM SCC-DFTB:
> ***************************************************
> > > >>> QMMM SCC-DFTB: ERROR ON EWEVGE (Eigenvalue solver).
> > > >>> QMMM SCC-DFTB: ewevge: ier = 118 inner_scf_count=
> > 2
> > > >>> QMMM SCC-DFTB:
> ***************************************************
> > > >>>
> > > >>>
> > > >>> which finally ends in NaNs in most cases.
> > > >>>
> > > >>> Thanks for your advice.
> > > >>>
> > > >>> Emmanuel
> > > >>> _______________________________________________
> > > >>> AMBER mailing list
> > > >>> AMBER.ambermd.org
> > > >>> http://lists.ambermd.org/mailman/listinfo/amber
> > > >>>
> > > >>
> > > >>
> > > >>
> > > >> --
> > > >> ================================ Current Address
> > =======================
> > > >> Brian Radak :
> > BioMaPS
> > > >> Institute for Quantitative Biology
> > > >> PhD candidate - York Research Group : Rutgers, The State
> > > >> University of New Jersey
> > > >> University of Minnesota - Twin Cities : Wright-Rieman
> > > Hall 101
> > > >> Graduate Program in Chemical Physics : 610 Taylor Road,
> > > >> Department of Chemistry : Piscataway,
> > NJ
> > > >> 08854-8066
> > > >> radak004.umn.edu :
> > > >> radakb.biomaps.rutgers.edu
> > > >> ====================================================================
> > > >> Sorry for the multiple e-mail addresses, just use the institute
> > > appropriate
> > > >> address.
> > > >> _______________________________________________
> > > >> 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
> > >
> > > --
> > > Dr. Adrian E. Roitberg
> > > Professor
> > > Quantum Theory Project, Department of Chemistry
> > > University of Florida
> > > roitberg.ufl.edu
> > >
> > > _______________________________________________
> > > 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
> >
>
>
>
> --
> ================================ Current Address =======================
> Brian Radak : BioMaPS
> Institute for Quantitative Biology
> PhD candidate - York Research Group : Rutgers, The State
> University of New Jersey
> University of Minnesota - Twin Cities : Wright-Rieman Hall 101
> Graduate Program in Chemical Physics : 610 Taylor Road,
> Department of Chemistry : Piscataway, NJ
> 08854-8066
> radak004.umn.edu :
> radakb.biomaps.rutgers.edu
> ====================================================================
> Sorry for the multiple e-mail addresses, just use the institute appropriate
> address.
> _______________________________________________
> 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
Received on Tue Nov 15 2011 - 11:00:03 PST
