Cpptraj can read PDBs, mol2 files, amber netcdf, charmm trajectory,
gromacs trr/xtc, and several other formats. See the manual for full
details.
-Dan
On Wed, Aug 1, 2018 at 12:22 PM, Charles-Alexandre Mattelaer
<camattelaer01.gmail.com> wrote:
> 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 - 10:00:02 PDT
