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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Received on Fri Sep 08 2017 - 06:00:06 PDT
