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 - 08:00:04 PDT
