AMBER Archive (2002)

Subject: Re: Sander rfree error

From: James Caldwell (caldwell_at_heimdal.compchem.ucsf.edu)
Date: Mon Dec 30 2002 - 18:36:45 CST

Take out the blank line after the &end card

On Mon, 30 Dec 2002 kxg2248_at_njit.edu wrote:

> I ran some test runs of minimization before trying this, but now I am
> getting an error associated with the belly atom definition when I try
> MD. I am new to using AMBER 7, so hopefully it is a simple error or typo.
>
> I noticed a similar message on the AMBER message board, but I wasn't able
> to troubleshoot my error. Following my signature are the error message and
> the mdin file.
>
> Thanks,
> K. Gilbert
> NJIT
>
> Error at the end of mdout:
> ...
> LOADING THE BELLY ATOMS AS GROUPS
>
> ----- READING GROUP 1; TITLE:
>
>
> rfree: Error decoding variable 2 2 from:
> Group input
>
>
> <mdin follows...>
> MD run with belly
> &cntrl
> ntb=0, nstlim = 500,
> ntpr = 100,
> cut=15.0, igb=0,
> ntwr=100000, ntwx=100,
> ntx=1, irest=0,
> ntc=1, ntf=1, tol=0.00001,
> dt=0.002,
> ibelly=1,
> tempi=313.2,temp0=313.2,
> ntt=1,
>
> imin=0, maxcyc=10,ncyc=100,
> &end
>
> Group input
> 500.0
> RES 3 4
> END
> END
> 

-- 

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James W. Caldwell                         (voice) 415-476-8603
Department of Pharmaceutical Chemistry    (fax)   415-502-1411  
Mail Stop 0446                            (email) caldwell_at_heimdal.ucsf.edu
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