AMBER Archive (2009)

Subject: [AMBER] Regarding syntax for freezing different atoms

From: Jorgen Simonsen (jorgen589_at_gmail.com)
Date: Thu Apr 23 2009 - 07:50:43 CDT

Hi all,

I am trying to freeze different atom and I am not quite sure about the
syntax for this.

1. Is it possible with a simple command to freeze all non-hydrogen atoms?

2. If I want to freeze atom 1-9 and then 20-60 how do I do that for 1-9 I
would do the following
 &cntrl
    imin=1,
    maxcyc=10000,
    ncyc=5000,
    ntb=0,
    ntc=1,
    cut=12,
    ntr=1
 /
Hold the atoms fixed
500.0
RES 1 9
END
END

Any comments or suggestions appreciated - thanks in advance

Best
Jorgen
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