AMBER Archive (2002)

Subject: Re: your mail

From: David Case (case_at_scripps.edu)
Date: Sat Nov 16 2002 - 09:43:29 CST

On Sat, Nov 16, 2002, Narang Manpreet Kaur wrote:
>
> initial equillibration of the system
> &cntrl
> imin=0, nmropt=1,nstlim=10000, ntx=1, irest=0, cut=9.0, ntpr=100,
> jfastw=4,
> ntt=1, temp0=300.0, taup=1.0, ntb=1, ntc=2, tol=.000001, ntpr=1000,
> ntwx=100, ntwv=100, ntwe=100, ntr=1
> &end
> group input
> 10.0
> RES 1
> END
> END
>
> But it gives the following error REFERENCE ATOM COORDINATES
>
> REFERENCE ATOM COORDINATES
> mit
>
> ----- READING GROUP 1; TITLE:
> initial equillibration of the system
> rfree: Error decoding variable 1 3 from:
> &cntrl
>

You set nrmopt=1 (to have NMR-type restraints), but there is no input
corresponding to that option. You must either set nmropt=0 (the default),
or provide the necessary file redirections commands, right after the
&cntrl namelist.

...dac 

-- 

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