On Sun, Apr 27, 2014, Soumendranath Bhakat wrote:
>
> So as per cpptraj script if I use this script I will get a stripped topoly
> which corresponds to stripped .mdcrd
>
> trajin md2.mdcrd
> autoimage
> strip :WAT,Na+ outprefix stripped
> trajout md2_dry.mdcrd
>
> Is ther any quick ptraj or cpptraj script which will generate a
> corresponding pdb as well as topoloy which will correspond to the same
> stripped co-ordinate?
Use the "pdb" keyword on the trajout line.
>
> Also say for example because of internet connection issue sometimes taking
> snapshots by transferring coordinate becomes a problem. Any script which
> will help in taking snapshot at a particular time. Say for example I ran a
> 50 ns MD and I want a corresponding PDB which denotes at the point of 30 ns
> any script for that.
Look at the keyword options for the "trajin" command.
...dac
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Received on Sun Apr 27 2014 - 06:00:03 PDT
