Kindly be informed that I am new to AMBER, and I just finished few
introductory tutorials.
Sorry for inconvenience, and thanks for your help! This works with no errors
On Fri, Jul 24, 2015 at 9:24 PM, Jason Swails <jason.swails.gmail.com>
wrote:
>
>
> > On Jul 24, 2015, at 9:43 AM, Amber mail <amber.auc14.gmail.com> wrote:
> >
> > Dear Jason,
> >
> > Thanks for your help!
> >
> > I didn't get mdout file, and there are no steps completed since the run
> was
> > terminated.
> > I just got an uncompleted output file, the last few lines in this file
> are:
> >
> >
> --------------------------------------------------------------------------------
> >> 3. ATOMIC COORDINATES AND VELOCITIES
> >>
> >>
> --------------------------------------------------------------------------------
> >>
> >> default_name
> >>
> >> begin time read from input coords = 0.000 ps
> >>
> >>
> >>
> >> Begin reading energy term weight changes/NMR restraints
> >> WEIGHT CHANGES:
> >> ERROR: No "wt" namelist with TYPE=END found
>
> This is the mdout file, and it reports an ERROR clearly there. The error
> states that there is no &wt namelist with END defined, which means your
> input file is wrong. This is an example of why statements like "I have
> checked my input files and everything was correct" are not helpful. It is
> much better to actually print your input file along with what you are
> trying to accomplish with that input file. (And of course, the exact error
> message from the mdout file)
>
> Based on this error message, it appears that you are using nmropt=1 in
> your input file. If so, after the last &wt namelist in your mdin file, add
> a line like
>
> &wt type='END' /
>
> HTH,
> Jason
>
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>
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Received on Fri Jul 24 2015 - 13:00:03 PDT
