AMBER Archive (2005)

Subject: Re: AMBER: Error on restrained MD equilibration (AMBER 7)

From: L Jin (s0344557_at_sms.ed.ac.uk)
Date: Wed Jun 01 2005 - 10:05:12 CDT

Hi Petr,

Yes, this makes it work now. I really do not know why it read the group
information from the very beginning. Anyway, thank you very much.

Lan

Quoting Petr Kulhanek <kulhanek_at_chemi.muni.cz>:

> 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
>
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