Hi, Ian,
I think that ptraj run trajout command only once after all processing
command. You need to use two separate scripts to generate two trajout files.
If you have a lot of common commands for coordinate manipulation, you can
combine the common commands in a first script. I would not concern this too
much because coordinate manipulations usually don't take much time and
resources.
trajin input.trj
.....
trajout output0.trj
go
trajin input0.trj
strip :WAT
trajout output1.trj
go
trajin output0.trj
strip :K+
trajout output2.trj
go
Best,
Jianyin
On 5/30/08, Ian <ian2craig.gmail.com> wrote:
>
> Hello All,
>
> Is it possible to use multiple trajout commands to produce multiple output
> trajectories in ptraj? I would like to input my trajectory once, but output
> it at two different points during processing, e.g.:
>
> trajin input.trj
> strip :WAT
> trajout output1.trj
> strip :K+
> trajout output2.trj
>
> If I run this (ptraj v9.0), I just get "output2.trj" with *both* waters and
> ions stripped out.
>
> I found an old post (2006?) suggesting that it would be nice to have the
> option of using multiple trajout commands. If it is already implemented, how
> do I set it up? If not, I guess I just have to use multiple ptraj scripts ..
>
> Many thanks,
>
> Ian.
>
>
>
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Received on Sun Jun 01 2008 - 06:08:25 PDT
