AMBER Archive (2003)

Subject: AMBER: Reverse TI run

From: Martin Lepsik (lepsik_at_marilyn.uochb.cas.cz)
Date: Mon Oct 13 2003 - 11:55:03 CDT

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 amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu