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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Received on Sun May 27 2007 - 06:07:29 PDT
