Hi, Bill
That is correct. so I changed the input file with the following flags,
irest=0
ntx=1,
restart a new simulation and do not read the velocity, but because I ran
aMD, I end up having a new problem:
cudaMemcpy GpuBuffer::Download failed an illegal memory access was
encountered
What is your suggestion if I need to continue a new MD with a frame
extracting from the middle of an old aMD?
On Thu, Sep 3, 2020 at 7:19 PM Bill Ross <ross.cgl.ucsf.edu> wrote:
> When you convert to pdb, you lose the velocities.
>
> Bill
>
> On 9/3/20 6:03 PM, Lod King wrote:
> > Hello AMBER
> >
> > I extracted one frame and saved as pdb file, then I converted it to rst7
> > file such that I can restart a new MD using that restart file, however, I
> > encountered the following error in the output file:
> >
> > $ cpptraj -p protein_water.prmtop -y 1346.pdb -x 1346.rst7
> >
> > | ERROR: I could not find enough velocities in 1346.rst7
> >
> > Can someone specify ?
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> --
> Phobrain.com
>
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Received on Thu Sep 03 2020 - 20:00:02 PDT
