AMBER Archive (2007)

Subject: AMBER: rfree: Error input file

From: Steve Seibold (seibold_at_chemistry.msu.edu)
Date: Thu May 24 2007 - 13:43:02 CDT

Hello Amber

I have the following input file that has ntr restraints. The restraint
commands do work when I ran minimization, but fail when I switched to
dynamics.

 

The input file is:

 

&cntrl

 irest=0,

 ntx=1,

 ntpr=250, ntwx=2500, ntwr=-2500,

 imin=0,

 nstlim=500000, dt=0.002, ntc=1,

 dt=0.001,

 ntb=0,

 igb=1, intdiel=1, extdiel=2,

 saltcon=0.1,

 ntt=3,

 gamma_ln=0.5,

 cut=16,

 tempi=0, temp0=10,

 tautp=1.0,

 ntr=1,

&end

&wt type='REST', istep1=0, istep2=700, value1=0.1,

    value2=1.0, &end

&wt type='END' &end

LISTOUT=POUT

DISANG=RST7

END

END

 

The output file showing the error was:

 

  ----- READING GROUP 1; TITLE:

 &wt type='REST', istep1=0, istep2=700, value1=0.1,

 

     rfree: Error decoding variable 1 3 from:

    value2=1.0,

 

     this indicates that your input contains

 

      incorrect information

 

     field 1 was supposed to

 

      have a (1=character, 2=integer, 3=decimal) value

 

I have checked "spacing" by comparing this file with online examples and
nothing stands out to me as to why it should not run. Does anyone else
have an idea as to why this input file is failing?

 

Thanks, Steve

 

 

 

 

 

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