[AMBER] Different Versions of Amber: Comparable results?

From: david condon <dec986.gmail.com>
Date: Tue, 11 Jan 2011 15:05:26 -0500

Hey all,

I have 3 simple questions (tried searching for this already and asked
around, no one is absolutely sure about this):

1) Are results from pmemd and sander comparable? I have stopped a
simulation that was running on SANDER and continued it using PMEMD.
As far as I know, the only substantial difference is in how its
processed, and there is less information generated from PMEMD but
that's not important for what I'm doing.

2) Is it acceptable to run a single simulation with different versions
of AMBER (e.g. at 200 ns switch from Amber 9 to Amber 11)?

3) Is it acceptable to switch from SANDER to PMEMD in the middle of a
simulation? I did this a few days ago, and it looks fine. I just
would like to be sure.

Thanks for your time!

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Received on Tue Jan 11 2011 - 12:30:03 PST
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