[AMBER] ptraj - loading list of frames

From: Mark Healey <mahealey.ualberta.ca>
Date: Sat, 26 Oct 2013 14:24:06 -0600

Dear Amber Users,

I'm trying to load a specific frame set in ptraj and was wondering if there
was a quicker way to do it.

Currently, I'm loading a single frame on each line (but this takes a long
time, as I understand it, it is because it has to reload the dataset every
time you ask to extract a frame) ie;

trajin a.dcd 5 5 1
trajin a.dcd 8 8 1
trajin a.dcd 10 10 1

so the frame numbers don't have a regular offset, so I can't take the
typical method of

trajin 1 1000 10 for 10 frame regular offsets.

Is there a way to form a list of frames to extract from the trajectory?
Something along the lines of

trajin a.dcd {5, 8, 10}

or at the very least output a specific frame list (using trajout or what
have you) from loading a single trajectory?

Thanks everyone, I hope someone can help.

Mark Healey
AMBER mailing list
Received on Sat Oct 26 2013 - 13:30:03 PDT
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