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 - 05:00:03 PDT
