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 Tue May 22 2012 - 18:30:02 PDT
