hi all, this may be a trivial question, but one that would save me
loads of time if solved. I am extracting a number of frames from a
mdcrd file, and currently my ptraj script looks like this:
trajin ../prod_all.mdcrd 2836 2836 1
trajin ../prod_all.mdcrd 3905 3905 1
trajin ../prod_all.mdcrd 4277 4277 1
....
trajin ../prod_all.mdcrd 5645 5645 1
trajin ../prod_all.mdcrd 3231 3231 1
trajout restart restart
so this generates a number of amber restart files called restart.
(frame number) that correspond to the frames extracted. the problem
is that this takes a very long time since ptraj is loading the mdcrd
into memory then dumping it after each frame extraction. is there a
way to do this more efficiently, so that it would load the mdcrd into
memory once and then pull out all the frames? thanks,
justin
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Received on Wed Aug 24 2005 - 19:53:00 PDT
