AMBER Archive (2006)

Subject: AMBER: Qestion about input for RESP program

From: JunJun Liu (ljjlp03_at_gmail.com)
Date: Wed May 24 2006 - 21:44:41 CDT


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_at_scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu