AMBER Archive (2006)

Subject: Re: AMBER: holding a pair of residues fixed during minimization

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Wed Aug 23 2006 - 15:45:13 CDT

> What is the proper syntax for holding a few residues fixed during
> minimization with Sander? If I wanted to hold residues 6,7, 18, 19
> fixed for example, would I do something like:
>
> RES 6 6
> RES 7 7
> RES 18 18
> RES 19 19

I think the belly spec indicates which atoms are allowed to
move, if so you would want to invert this selection, e.g.

RES 1 5
RES 8 17
RES 20 ??

Bill
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