this is not the correct format for the restraint input. I suggest looking
at the manual in detail. It's hard to help more because I can't figure out
exactly what you're trying to do. There should be a separate rst line for
each of the restraints that you want to impose.
On Fri, Sep 8, 2017 at 10:57 AM, Nisha Amarnath Jonniya <
phd1601271002.iiti.ac.in> wrote:
> Dear Sir,
>
> I am attaching the disang.rst file.
> In this file, first 5 atoms for for sugar of 15th residues,
> next 5 for sugar of 4th , then next 5 sugar of 6th residues and last all
> atoms of bases of 5th residues.
> This kind of restraint I want.
> Only error is of peudidihedral angle , for chi values it is not showing any
> error.
>
>
>
> On Fri, Sep 8, 2017 at 6:20 PM, <diego.soler.uam.es> wrote:
>
> > Dear Nisha,
> >
> > I'd recommend you to share your scripts in detail so we can try to
> > spot some bugs.
> >
> > Best,
> > Diego SP
> >
> >
> > Quoting Nisha Amarnath Jonniya <phd1601271002.iiti.ac.in>:
> >
> > > Dear All,
> > >
> > > I am new to umbrella sampling.
> > > here, I would like to do umbrella sampling of RNA duplex with
> > > pseudodihedral angle and chi (torsion) angle restraint.
> > >
> > > In disang.rst file
> > > &rst iat= 463,482........138
> > >
> > > with r1,r2,r3,r4 and rk2 and rk3 values.
> > >
> > > iat contains in total 25 atoms corresponding to sugar atoms of 15th,
> > > 4th,6th residues and base atoms of 5th residues, so in total 25 atoms
> > to
> > > restraint pseudodihedral angle.
> > >
> > > Only error is coming while incorporating theta value i.e pseudodihedral
> > > angle and that too after 102... and not before that.
> > >
> > > while running these file , it's showing error
> > >
> > >
> > > *Following ERROR I am getting while running disang1.rst :*
> > >
> > > *At line 1032 of file nmr_calls.F90 (unit = 33, file = 'disang1.rst')*
> > >
> > >
> > >
> > >
> > > *Fortran runtime error: Cannot match namelist object name
> > > 102104170189187167169145147148151152142143144141139138------
> > -------------------------------------------------Primary
> > > job terminated normally, but 1 process returneda non-zero exit code..
> > Per
> > > user-direction, the job has been aborted.*
> > >
> > >
> > >
> > > Please suggest me what to do.
> > >
> > >
> > >
> > > --
> > >
> > > Nisha Amarnath Jonniya
> > > PhD Research Scholar
> > > Biosciences and Biomedical Engineering
> > > Indian Institute of Technology, Indore
> > > India
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> >
> >
> >
> >
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>
>
>
> --
>
> Nisha Amarnath Jonniya
> PhD Research Scholar
> Biosciences and Biomedical Engineering
> Indian Institute of Technology, Indore
> India
>
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Received on Fri Sep 08 2017 - 08:30:02 PDT
