AMBER: Reverse TI run

From: Martin Lepsik <>
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

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Mon Oct 13 2003 - 18:53:01 PDT
Custom Search