AMBER Archive (2006)

Subject: AMBER: QMMM simulation

Date: Thu Jul 13 2006 - 13:38:48 CDT

Dear users,
I have used sander for qmmmm simulation. PM3 semi-empirical Hamiltonian
has been applied. In my sytems I have taken QM atoms as ATP. In the
simulation o-p bonds(p-o-p bonds are fine) of ATP is showing fluctuation
from 1.71 to 1.85Angs.
I have attached the file for clarification. whether I am using any
wrong flags in the script, which is leading to some weird results.

Thanks in advance

with regards,

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to