Dear All,
On the page 235 of Amber8 manual, it states that 7.1th "area" is the list
of atoms that need constraints. Now, I have a question, this constraint
list can be written in the following two ways:
=== 1st way ===
6 0.0
1 1 1 2 1 3 1 4 1 5 1 6
6 0.0
1 17 1 18 1 19 1 20 1 21 1 22
================
=== 2nd way ===
12 0.0
1 1 1 2 1 3 1 4 1 5 1 6
1 17 1 18 1 19 1 20 1 21 1 22
===============
These two ways of defining the list of charge constrained atoms are the
same to me. But the results are different. Can anybody tell me why there's
such a difference? I checked the source code and found it's related the
'nlgrng" varible. What's the role of this varible?
Thanks!
Liu
--
JunJun Liu
College of Chemistry
Central China Normal University
WuHan 430079
P.R. China
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri May 26 2006 - 21:05:20 PDT
