AMBER Archive (2001)

Subject: define the QM

From: Zhangxd (zhangxd_at_alien.biochem.wfubmc.edu)
Date: Wed Jan 10 2001 - 14:35:57 CST

hi,

For a protein, I want to deal with it with ROAR. After this protein is
solvated with solvatebox216, can I define the QM part including some water
molecules and residues? if so, how to define? Thanks in advance!

With best regards,

DONG