[Pw_forum] Full Trajectory with cppp.x

[Natalie Paige Schieber]

For some reason, there is no .axsf file in the output directory, just a
.xsf file that is also a single trajectory. Do you have any ideas why this
could be so?

On Sun, Jun 5, 2016 at 8:40 AM, Giovanni La Penna <
lapenna.giovanni at gmail.com> wrote:

> Natalie,
>
>  With that cppp input you should find in
> the execution directory a file traj.axsf
> with the 50 (nframes) frames in the animated XSF format (the
> default format). The generated PDB is only one frame, likely
> the last.
> You can read the animated XSF file with VMD
> either with "new molecule" or with "load data into molecule"
> after reading the PDB with "new molecule".
>
>                Giovanni
>
> 2016-06-03 18:51 GMT+02:00 Natalie Paige Schieber <
> Natalie.Schieber at colorado.edu>:
>
>> Hello all,
>>
>> I am having trouble producing a full trajectory to be visualized in VMD
>> using car-parrinello molecular dynamics. I am attempting to perform a
>> car-parrinello molecular dynamics run on a crystalline benzene system and
>> convert the resulting trajectory to a .pdb for visualization. I am not
>> receiveing any errors in either the md run or the cppp.x run but the .pdb
>> that is output by cppp.x only has a single frame, not the 60 frames that I
>> would like. I have attached my input below, excluding the position
>> portions, any help would be appreciated!
>>
>>        prefix = 'BNZtsest' ,
>>        fileout = 'traj' ,
>>        ldynamics = '.true' ,
>>        lrotation = '.false' ,
>>        lpdb = '.true',
>>        nframes = 50 ,
>>        atomic_number(1) = 1, atomic_number(2) = 12 ,
>>        ndr = 50 ,
>>        lpdb = '.true' ,
>>
>
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