Hi,
Thanks very much for the info. :) It was a line problem as you suggested.
I amended my group specification as follows and got it working:
Constant pressure constant temperature production run
&cntrl
nstlim=12500000, dt=0.002, ntx=5, irest=1, ntpr=500, ntwr=5000, ntwx=500,
temp0=300.0, ntt=1, tautp=2.0, iwrap=1, ig=-1
ntb=2, ntp=1,
ntc=2, ntf=2,
nrespa=1,
ntr=1,
&end
Title one
5.0
ATOM 2
END
END
On 23 May 2012 02:10, David A. Case <case.biomaps.rutgers.edu> wrote:
> On Tue, May 22, 2012, g t wrote:
> >
> > I'm trying to run a simulation with a restraint in the production phase.
> I
> > understand that you can do this in PMEMD using the old style amber group
> > specifications. I've set up the infile as follows:
> >
> > title1
> > RES 1
> > END
> > Weight
> > WT 10
> > END
> > END
>
> The above is not a valid group specification, as far as I understand it.
>
> >
> > mpirun pmemd.MPI -O -i prod.in -o md_1.out -c ../CP/CP.rst -r md_1.rst
> > -p ../leap/hex_ligand.parm -x md_1.crd -ref ../CP/CP.rst
> >
> >
> > Unit 8 Error on OPEN:
>
> This indicates a problem opening the prmtop file. Make sure that the
> commands
> listed above are all on one line, and that ../leap/hex_ligand.parm is
> present
> and readable.
>
> ....dac
>
>
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Received on Wed May 23 2012 - 10:00:03 PDT
