AMBER Archive (2005)

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

From: Petr Kulhanek (kulhanek_at_chemi.muni.cz)
Date: Wed Jun 01 2005 - 06:03:21 CDT

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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