Dear Marcelo
I have tried this command
cpptraj -i script.cpptraj -p pro_wat_ions.prmtop
but its not working.
On Thu, Aug 9, 2018 at 4:52 AM, Marcelo Andrade Chagas <
andrade.mchagas.gmail.com> wrote:
> 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
> >
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
*With Best RegardsDr. Subrata PaulUGC-Dr. D. S. Kothari Post Doctoral
FellowDepartment of Chemical Sciences*
*Tezpur University*
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Received on Thu Aug 09 2018 - 10:00:02 PDT
