Dear dr Roe
Can cpptraj correctly interpret the pdb directly if the correct atomnames
and residunames are present and correct prmtop file is loaded?
I created a script to convert xyz files (output from ORCA qm) by changing
it to a interpretable pdb-file which is then loaded in leap to generate an
AMBER coordinate file which are finally loaded in cpptraj. If cpptraj would
be able to directly interpret the pdb-files, it would save some lines in
the script.
Kind regards and thanks in advance!
Charles-Alexandre Mattelaer
Op wo 1 aug. 2018 18:15 schreef Daniel Roe <daniel.r.roe.gmail.com>:
> Note that in the future it's more helpful to state what you actually
> tried (commands you used, specific error messages, etc) - this way
> people can make specific recommendations for your situation.
>
> In general, to concatenate multiple trajectory files into a single one,
> e.g.:
>
> trajin traj1
> trajin traj2
> trajin traj3
> trajout combined.nc
>
> Hope this helps,
>
> -Dan
>
> On Wed, Aug 1, 2018 at 9:58 AM, Alechania Misturini
> <alechaniam.gmail.com> wrote:
> > Hi everyone,
> > I wanna generate a .mdcrd file using multiple pdb files (there are xyz of
> > them too, if necessary). Can you give some options (command line) for
> doing
> > that? Cause I tried to use ccptraj, and didn’t succeed...
> >
> > Thank's in advance
> >
> > --
> > Alechania Misturini
> > Mestranda em Físico-Química
> > Bacharel e Licenciada em Química
> > Grupo de Estrutura Eletrônica Molecular –〈
> > GE
> > ⎜
> > EM
> > 〉
> > *Departamento de Química – CFM*
> > *Universidade Federal de Santa Catarina – Brasil*
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Wed Aug 01 2018 - 09:30:05 PDT
