Re: [AMBER] Ptraj problems

From: Bill Ross <>
Date: Thu, 11 Mar 2010 10:27:56 -0800 (PST)

> I am trying to generate pdb snapshots using ptraj. I am running
> into a very strange issue. When I try to generate the snapshots
> by submitting a ptraj job to LSF (using bsub), I have very weird
> snapshots (the bonds are messed up). But when I use the exact same
> command and run it on the local node, it works perfectly.

Is it the same executable? If so, it sounds like you are mixing
up your files, maybe because of different path interpretation in
the batch environment. This could still be the case if the executable
is different, but there is an added possibility of a bug in the one
used in the batch env.


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Received on Thu Mar 11 2010 - 10:30:05 PST
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