[AMBER] How to deal with duplicate frames during MD?

From: <rohitarora10.gmail.com>
Date: Fri, 18 Oct 2013 10:34:38 +0200

Dear Amber users,

I am a relatively new Amber user and I have a question regarding duplicate
frames in MD.
My MD simulation crashed and the last rst file was written at a certain
point (X) which was before the crash which was at point Y (X<Y).

Now, if I restart my MD using this rst file, it will again write the frames
which are already in the previous trajectory (till the point where it
crashed i.e. Y) and then proceed to write the rest.

My question is, while using ptraj to combine these two trajectories, how
can I make sure that the duplicate frames are written only once? Is there a
flag I can use, maybe something similar to -overwrite flag in

Any help would be greatly appreciated.

Thank you
Best Regards

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Received on Fri Oct 18 2013 - 02:00:05 PDT
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