AMBER Archive (2002)

Subject: Re: GIBBS - ERROR: Restraint read error from RSTIN; Check format:

From: David A. Case (case_at_scripps.edu)
Date: Tue Nov 26 2002 - 17:30:52 CST

On Tue, Nov 26, 2002, Miguel de Federico wrote:

> I'm trying to do a PMF calculation, and I got this error:
>
> ERROR: Restraint read error from RSTIN; Check format:
> 38
>
> I suppose the format of the restraints is not correct. ¿Could anybody
> send me a sample input file por a PMF calculation, or make any
> suggestion?
>
> Here is my actual imput file:
>
> Calculo de PMF
> Temperatura constante 298k
> Presion constante
> &cntrl
> ntx=1, ntb=2, intr=2,
> ntt=1, temp0=298.0, tautp=0.2,
> ntp=1, taup=0.2, isvat=1,
> nstlim=-1,
> ntc=2, scee=1.2,
> ntpr=100, ntpr=100, ntwprt=-1,
> ncorc=1,
> almdel=0.1, isldyn=-3, nstmeq=5, nstmul=5,
> ndmpmc=100,
> &end
> 38 62 0 0 0 0 2 0.00 1.00

format of the above line must be (7(I5,1x), 2F10.5): you are not using enough
spaces for the two real values at the end, and are not putting the "1x" space
between the integers. Try:

   38 62 0 0 0 0 2 0.00 1.00

> 10.0 8.00 10.0 20.0 0 0

format of the above line must be (4F10.5,2I5); again, you are not leaving enough
space for the real numbers.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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