AMBER Archive (2008)

Subject: Re: AMBER: bond breaking in proteins

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Tue Feb 26 2008 - 13:58:22 CST

> For the broken piece I get a QM part, and I am using options [...]

It is not clear here how you chose the QM part, but it is more likely
that your problems are coming from your definition of the QM region.
The force field you use is unlikely to have a large difference on the
QM results. Explicit waters, maybe. You probably need to be more
specific, and give us more details here.

Gustavo.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu