Hi
Try using an example like this:
See that you have to put a .rst reference file
The .prmtop vc file uses the command line, you do not need
put inside the script.
I hope it helps.
Best regards
Exemple:
--------------------------------------------------------------------------------------------
trajin estagio_1.mdcrd
trajin estagio_2.mdcrd
trajin estagio_3.mdcrd
trajin estagio_4.mdcrd
trajin estagio_5.mdcrd
trajin estagio_6.mdcrd
trajin estagio_7.mdcrd
trajin estagio_8.mdcrd
trajin estagio_9.mdcrd
trajin estagio_10.mdcrd
trajin estagio_11.mdcrd
trajin estagio_12.mdcrd
trajin estagio_13.mdcrd
trajin estagio_14.mdcrd
*reference Min-II.rst*
autoimage
strip :WAT
strip :Na+
strip :Cl-
rms reference mass out 02_03.rms time 2.0
*trajout proteina.mdcrd netcdf*
---------------------------------------------------------------------------------------------
For run:
cpptraj -i script.cpptraj -p pro_wat_ions.prmtop
Marcelo Andrade Chagas, MSc
(PhD student)
Laboratório de Química Computacional e Modelagem Molecular - LQC-MM
*
http://lqcmm.qui.ufmg.br/
Departamento de Química da Universidade Federal de Minas Gerais - UFMG
Tel:(31)3409-5776
2018-08-09 7:38 GMT-03:00 Subrata Paul <paul.subrata34.gmail.com>:
> Dear All
> I have tried
> /home/Software/Amber16/amber16/bin/cpptraj -i process_mdcrd.cpptraj
>
> it shows
> /home/Software/Amber16/amber16/bin/cpptraj: error while loading shared
> libraries: libsander.so: cannot open shared object file: No such file
> or directory
>
> my process_mdcrd.cpptraj is
> parm pro_wat_ions.prmtop
> trajin density-eqm-10.mdcrd
> trajin density-eqm-11.mdcrd
> trajin density-eqm-12.mdcrd
> trajin density-eqm-13.mdcrd
> trajin density-eqm-14.mdcrd
> trajin density-eqm-15.mdcrd
> autoimage
> trajout den-eqm-all-300K.mdcrd
>
> --
>
>
>
>
> *With Best RegardsDr. Subrata PaulUGC-Dr. D. S. Kothari Post Doctoral
> FellowDepartment of Chemical Sciences*
>
> *Tezpur University*
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Thu Aug 09 2018 - 05:00:02 PDT
