Re: AMBER: ptraj frames maximum

From: Thomas Cheatham <>
Date: Mon, 5 Nov 2007 16:54:37 -0700 (Mountain Standard Time)

> I try to analyze a trajectory with ptraj, but there is a maximum of 20000 frames
> which are processed. Is there a possibility to increase that number?

For reading in trajectories, there is no limit on the number of frames.
However, some commands load parts of trajectories into main memory, such
as 2Drms; here you could run into memory limits (although you likely would
have disk limits too as 20000*20000 dots in a postscript plot or data dump
would be excessive). You could also run into limits with the storage of
derived data (distances, angles, etc), however I have loaded many more
frames than this... Just the other day I read in 577 trajectory files
with over 600,000 total frames calculating many distances, angles, etc...

What ptraj version are you using?

Try "unlimit stacksize; unlimit memoryuse" on the csh and/or send us more
information to decipher the problem...

-- tec3
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Received on Wed Nov 07 2007 - 06:07:32 PST
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