AMBER Archive (2009)

Subject: [AMBER] variable header for ABMD

From: stephane acoca (stephane.acoca_at_gmail.com)
Date: Sun Sep 13 2009 - 22:03:00 CDT

Hi all,

I'm trying to setup an adaptively biased MD and would like some
clarification on
a few things. The first is that the manual says that atom numbers should be
indicated under the reaction coordinates . Meaning :

variable
 type = R_OF_GYRATION
 i = (atom#1, etc...)
end variable

However, if I want to look at variations of sets of structures the number of
atoms can easily span the hundreds. Is there a way to specify Residue
numbers
instead of manually printing out atom numbers?

Thanks.

Steven Acoca
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