Merge pull request #47 from dstelter92/grem-feature
added internal tempering in grem with example
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examples/USER/misc/grem/lj-temper/.gitignore
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examples/USER/misc/grem/lj-temper/.gitignore
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/run.sh
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/screen.*
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examples/USER/misc/grem/lj-temper/in.gREM-temper
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examples/USER/misc/grem/lj-temper/in.gREM-temper
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# LJ particles
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variable lambda world 400 410 420 430
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variable rep world 1 2 3 4
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#variable walker world 1 2 3 4
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variable T0 equal 300.0
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variable press equal 0.0
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units real
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atom_style full
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pair_style lj/cut 5.0
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read_data "lj.data"
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thermo 10
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thermo_style custom step temp pe etotal press vol
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timestep 1.0
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fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
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fix fxgREM all grem ${lambda} -.01 -30000 fxnpt
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thermo_modify press fxgREM_press
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grem 10000 1000 ${lambda} fxgREM fxnpt 10294 98392
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#write_data lj-out.data
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examples/USER/misc/grem/lj-temper/lj.data
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examples/USER/misc/grem/lj-temper/lj.data
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examples/USER/misc/grem/lj-temper/log.lammps.0
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examples/USER/misc/grem/lj-temper/log.lammps.0
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examples/USER/misc/grem/lj-temper/log.lammps.1
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examples/USER/misc/grem/lj-temper/log.lammps.1
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examples/USER/misc/grem/lj-temper/log.lammps.2
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examples/USER/misc/grem/lj-temper/log.lammps.2
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examples/USER/misc/grem/lj-temper/log.lammps.3
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examples/USER/misc/grem/lj-temper/log.lammps.3
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