AMBER Archive (2000)

Subject: RE: Restraints in Amber6

From: Troy Bothwell (tbothwe1_at_bigred.unl.edu)
Date: Fri Nov 03 2000 - 13:36:52 CST

David,

This seems to be working. Thanks a bunch.

Troy Bothwell

-----Original Message-----
From: David Case [mailto:case_at_scripps.edu]
Sent: Friday, November 03, 2000 9:33 AM
To: Troy Bothwell
Subject: Re: Restraints in Amber6

On Fri, Nov 03, 2000, Troy Bothwell wrote:

Your "group" input format is wrong:

>
> &cntrl
> imin=1,
> ncyc=50, maxcyc=1000,
> ntc=2, tol=0.000001,
> cut=9.0,
> ntpr=100,
> ntb=1,
> ntr=1,
> &end
> Group input for restrained atoms
> 100.00
> RES 1 28
> &end
> END
> END

The second "&end" card should not be there; also the "END" cards need
to start in column 1:

  Group input
   100.0
RES 1 28
END
END

...good luck...dac 

-- 

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