Re: [AMBER] how to run PIMD

From: David A Case <>
Date: Fri, 11 Mar 2011 13:31:03 -0500

On Fri, Mar 11, 2011, Sangita Kachhap wrote:
> I want to know about how to run Path Integral Molecular Dynamics Simulation.
> When I checked amber11/test/PIMD/full_pimd_ntp_water
> as suggested in manual there is a file: gf_pimd_ntp
> -O -i -p -c spcfw.rst.1 -o bead1.out -r bead1.rst -x
> bead1.mdcrd -inf bead1.mdinfo -pimdout pimd_ntp.out
> -O -i -p -c spcfw.rst.2 -o bead2.out -r bead2.rst -x
> bead2.mdcrd -inf bead2.mdinfo -pimdout pimd_ntp.out
> -O -i -p -c spcfw.rst.3 -o bead3.out -r bead3.rst -x
> bead3.mdcrd -inf bead3.mdinfo -pimdout pimd_ntp.out
> -O -i -p -c spcfw.rst.4 -o bead4.out -r bead4.rst -x
> bead4.mdcrd -inf bead4.mdinfo -pimdout pimd_ntp.out
> I want to know how this file will be generate?

You create the groupfile with a text editor.


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Received on Fri Mar 11 2011 - 11:00:04 PST
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