[gmx-users] About g_dih analyze
David
spoel at xray.bmc.uu.se
Tue Feb 22 21:48:02 CET 2005
On Tue, 2005-02-22 at 14:29 -0600, ygao at phase1.unl.edu wrote:
> On Tue, 22 Feb 2005, David wrote:
>
> > On Tue, 2005-02-22 at 10:45 -0600, ygao at phase1.unl.edu wrote:
> > > I use the ffgmx2 (all atom) force field. But when I generate the .tpr
> > > file, there are some errors:
> > >
> > > WARNING 1 [file "ala.top", line 96]:
> > > No default Angle types, using zeroes
> > > WARNING 2 [file "ala.top", line 98]:
> > > No default Angle types, using zeroes
> > > WARNING 3 [file "ala.top", line 99]:
> > > No default Angle types, using zeroes
> > > WARNING 4 [file "ala.top", line 120]:
> > > No default Angle types, using zeroes
> > > WARNING 5 [file "ala.top", line 121]:
> > > No default Angle types, using zeroes
> > > WARNING 6 [file "ala.top", line 122]:
> > > No default Angle types, using zeroes
> > > WARNING 7 [file "ala.top", line 129]:
> > > No default Proper Dih. types, using zeroes
> > > WARNING 8 [file "ala.top", line 134]:
> > > No default Proper Dih. types, using zeroes
> > > Cleaning up temporary file grompplsoWJY
> > > Fatal error: Atomtype 'K' not found!
> > >
> > > However, I never use K atom in my system. What's the problem and how to
> > > solve?
> > >
> > use opls.
>
> I'm sorry that I don't understand it. I want to analysis the dihedral
> angles of peptides with OPLS/AA+SPC model, but g_dih told me
>
> Reading file ala-spc-10ns.tpr, VERSION 3.2.1 (single precision)
> Found 1 phi-psi combinations
> Fatal error: Dihedral around 6,8 not found in topology
>
> You told me earlier that I'd better to use the ffgmx2 (all atom) force
> field to generate .tpr file to analyze this traj. Now I got error
> messages:
>
> No default Angle types, using zeroes
> WARNING 2 [file "ala.top", line 98]:
> No default Angle types, using zeroes
> WARNING 3 [file "ala.top", line 99]:
> No default Angle types, using zeroes
> WARNING 4 [file "ala.top", line 120]:
> No default Angle types, using zeroes
> WARNING 5 [file "ala.top", line 121]:
> No default Angle types, using zeroes
> WARNING 6 [file "ala.top", line 122]:
> No default Angle types, using zeroes
> WARNING 7 [file "ala.top", line 129]:
> No default Proper Dih. types, using zeroes
> WARNING 8 [file "ala.top", line 134]:
> No default Proper Dih. types, using zeroes
> Cleaning up temporary file grompplsoWJY
> Fatal error: Atomtype 'K' not found!
>
> So I don't know what I should do now. Would you kindly tell me how to do
> next? Thanks!
Sorry, forgot about that. OK, just use this topology for the analysis.
If grompp doesn't like it just increase the max number of warnings.
>
> Yi
>
> >
> > > Yi
> > >
> > > On Sat, 19 Feb 2005, David van der Spoel wrote:
> > >
> > > > On Fri, 18 Feb 2005 ygao at phase1.unl.edu wrote:
> > > >
> > > > >Hi,gromacs-user,
> > > > >
> > > > >I'm using the OPLS/AA+SPC model to simulate a small peptide. After
> > > > >simulation, I want to analyze the dihedral angles of this peptide. But
> > > > >when I use the command line below:
> > > > >
> > > > >g_dih -s ala-spc-10ns.tpr -f ala-spc-10ns.trr
> > > > >
> > > > >There're some error message:
> > > > >
> > > > >Reading file ala-spc-10ns.tpr, VERSION 3.2.1 (single precision)
> > > > >Found 1 phi-psi combinations
> > > > >Fatal error: Dihedral around 6,8 not found in topology
> > > > >
> > > > >I read the geometry with VMD, and found no problem.
> > > > >
> > > > >I'd like to know how to solve it?
> > > > The problem is that some GROMOS specific information is hardcoded in the
> > > > program. A possible solution would be to make a new tpr file using the
> > > > ffgmx2 (all atom) force field *JUST FOR THIS ANALYSIS*.
> > > >
> > > > >
> > > > >Yi
> > > > >
> > > > >__________________________________________________________
> > > > >
> > > > >Department of Chemistry
> > > > >University of Nebraska -- Lincoln
> > > > >Lincoln, NE, USA 68508
> > > > >
> > > > >Phone: 1-402-472-9982 (O)
> > > > > 1-402-310-4155 (M)
> > > > >Email: ygao at phase1.unl.edu
> > > > >
> > > > >__________________________________________________________
> > > > >_______________________________________________
> > > > >gmx-users mailing list
> > > > >gmx-users at gromacs.org
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> > > > >
> > > >
> > > > --
> > > > David.
> > > > ________________________________________________________________________
> > > > David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> > > > Dept. of Cell and Molecular Biology, Uppsala University.
> > > > Husargatan 3, Box 596, 75124 Uppsala, Sweden
> > > > phone: 46 18 471 4205 fax: 46 18 511 755
> > > > spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
> > > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> > > >
> > > > _______________________________________________
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> > > >
> > >
> > > __________________________________________________________
> > >
> > > Department of Chemistry
> > > University of Nebraska -- Lincoln
> > > Lincoln, NE, USA 68508
> > >
> > > Phone: 1-402-472-9982 (O)
> > > 1-402-310-4155 (M)
> > > Email: ygao at phase1.unl.edu
> > >
> > > __________________________________________________________
> > > _______________________________________________
> > > gmx-users mailing list
> > > gmx-users at gromacs.org
> > > http://www.gromacs.org/mailman/listinfo/gmx-users
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> > --
> > David.
> > ________________________________________________________________________
> > David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> > Dept. of Cell and Molecular Biology, Uppsala University.
> > Husargatan 3, Box 596, 75124 Uppsala, Sweden
> > phone: 46 18 471 4205 fax: 46 18 511 755
> > spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
> > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> >
> > _______________________________________________
> > gmx-users mailing list
> > gmx-users at gromacs.org
> > http://www.gromacs.org/mailman/listinfo/gmx-users
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> >
>
> __________________________________________________________
>
> Department of Chemistry
> University of Nebraska -- Lincoln
> Lincoln, NE, USA 68508
>
> Phone: 1-402-472-9982 (O)
> 1-402-310-4155 (M)
> Email: ygao at phase1.unl.edu
>
> __________________________________________________________
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
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--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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