On Fri, Feb 28, 2014, Changqing Yan wrote:
>
> I want to run a thermodynamical integration calculation. input file and
> script are like this:
>
>
> pbs_mpirun $AMBERHOME/bin/sander.MPI -O -i ligand-md2.in -o
> ligand-md2-1.out -p complex-sol.prmtop -c ligand-md1.rst -r
> ligand-md2-1.rst -x ligand-md2-1.mdcrd -ref ligand-md1.rst
>
For TI in sander you need to use the -ng flag and provide a groupfile. Please
see section 4.1 of the reference manual.
...good luck...dac
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Received on Fri Feb 28 2014 - 05:30:02 PST
