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
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Sat Nov 16 2002 - 07:43:29 PST
