Hello,
it seems that group section is read from beginning of your control file
instead of the end of read name lists (See the group title and
errorneous line with &cntrl in output).
>
> 5. REFERENCE ATOM COORDINATES
>
>
>
> ----- READING GROUP 1; TITLE:
> MD heating from 0 to 300K with restraints on the solute
>
> rfree: Error decoding variable 1 3 from:
> &cntrl
It could help if you move group definition to the beginning of file:
Group input for restraint atoms
10.0
RES 1 1
END
END
&cntrl
imin = 0, ntpr = 100, ntwx = 100, ntwe = 100, ntwr = 1000,
nstlim =10000, dt = 0.001,
ntb = 1,cut = 8, ntr = 1, ntc = 2, ntf = 2, nmropt = 1,
tempi = 0.0, temp0 = 300.0, ntt = 1, tautp = 0.5
&end
&wt
type='TEMP0', istep1=0, istep2=500,
value1=0.0, value2=300.0
&end
&wt
type='TEMP0', istep1=500, istep2=20000,
value1=300.0, value2=300.0
&end
&wt
type='END'
&end
Petr
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jun 01 2005 - 12:53:00 PDT
