On Wed, Sep 30, 2009, xuemeiwang1103 wrote:
> I'm going to perform a minimisation of my starting structure .The
> strange thing happened when I run it,there is no min1.rst file .I am
> sure the command I used is right<sander -O -i min1.in -p tcp.prmtop
> -c tcp.inpcrd -o min1.out -r min1.rst> ,there are min1.out but no
> min1.rst .I don't know what went wrong .Is there any mistake in the
> input file or any other reasons? Thank you very much!
Well, what is in the min1.out file? That probably will provide the
information you need.
> min1.in
> &cntrl
> imin=1,maxcyc=10000,ncyc=2000,
> ntb=1,igb=0,ntr=0,
> cut=8.0,
> ntpr=100.
> /
You are missing the title card, which might(?) cause the whole calculation
to never get going. Again, check the output file.
(Of course, you should *always* examine the output files, even when there is no
evidence of other problems.)
...dac
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Received on Wed Sep 30 2009 - 04:00:02 PDT
