[AMBER] constrain nitrate as bound and neutral

From: Liyang Zhu <liyangzhu.lbl.gov>
Date: Wed, 18 Jan 2017 12:22:03 -0800

Dear all,

Recently I read a article, in which it said that "the UO2(NO3)2 salts were
constrained to remain bound and neutral."

I am wondering how to constrain UO22+ and NO3- ions as a whole. Should the
bond lengths, angle, dihedral and nonbond terms between O (from NO3-) and U
be assigned manually? Or is there any method in Amber can be used to
constrain this two ions without the task of assign the above parameters?

Any suggestion would be great helpful.

Many thanks,
AMBER mailing list
Received on Wed Jan 18 2017 - 12:30:06 PST
Custom Search