unless you set nmropt=1 the weight change and rst sections won't be read.
sander is trying to read the group input for the positional restraints
(since
you didn't use restraintmask) and it is finding instead the &wt section.
so, two problems:
ntr=1 specifies positional restraints and you have not defined the set of
atoms
using &wt and DISANG needs nmropt=1 to be used.
I'm not sure how this could have worked for minimization, perhaps the
input for that had nmropt=1?
carlos
On 5/24/07, Steve Seibold <seibold.chemistry.msu.edu> wrote:
>
> 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
