AMBER: Reverse TI run

From: Martin Lepsik <lepsik.marilyn.uochb.cas.cz>
Date: Mon, 13 Oct 2003 18:55:03 +0200

Dear AMBER community,
I run thermodynamic integration in a box of water in a batch series: sander equilibrate, gibbs perturb, sander equilibrate, gibbs perturb in reverse direction. The error message is

 getting new box info from bottom of inpcrd

It is true I cannot see any box info in the Pert.rst file.

Should I set this? How shall irest and ntx be specified in "reverse" sander run?

Thanks for your advice.

Best regards,

Martin Lepsik



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Received on Mon Oct 13 2003 - 18:53:01 PDT
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