[AMBER] QM/MM and spin parameter

From: Jinfeng Huang <wwsshhjjff00.163.com>
Date: Tue, 3 Jun 2014 22:39:10 +0800 (CST)

Dear Amber users:
   I use Amber11 (AmberTools1.5) to carry out a simulation with odd number of electrons in the QM system, but it warned as follows:
 parameter QMMM: (Spin State) has value 2
 This is outside the legal range
 Lower limit: 1 Upper limit: 1
 The limits may be adjustable; search in the .h files
   How can I solve the problem ? My input file of the QM part is as follows:
---------------------------input file-------------------------------------
AMBER mailing list
Received on Tue Jun 03 2014 - 08:00:02 PDT
Custom Search