On 3/10/18 4:52 PM, Mansoureh Shahbazi wrote:
Dear justin,
I want to make pdb files with regular intervals from a long trajectory.
Can you please tell me an example command line using -sep? I want to
get 100 pdbs from a 100 ns trajectory with 1ns (1000 ps) intervals.
It's much easier with -dump, just loop over the desired time values in
ps. Using -sep requires either -dt or -skip.
-Justin
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On Sat, Mar 10, 2018 at 20:56, Justin Lemkul
<jalem...@vt.edu> wrote:
On 3/10/18 9:18 AM, Mansoureh Shahbazi wrote:
> Dear colleagues, How should I use -sep option to convert a frame
of a trajectory to pdb? Can anyone send me the command line? Thanks
The -sep option is used to write a given interval of a trajectory
into
separate files. If you just want a single frame, you should use -dump
and the corresponding time in ps.
-Justin
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303 Engel Hall
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jalem...@vt.edu | (540) 231-3129
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