Merge pull request #47 from dstelter92/grem-feature

added internal tempering in grem with example
This commit is contained in:
Axel Kohlmeyer
2016-11-17 10:04:43 -05:00
committed by GitHub
11 changed files with 5876 additions and 3 deletions

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/run.sh
/screen.*

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# LJ particles
variable lambda world 400 410 420 430
variable rep world 1 2 3 4
#variable walker world 1 2 3 4
variable T0 equal 300.0
variable press equal 0.0
units real
atom_style full
pair_style lj/cut 5.0
read_data "lj.data"
thermo 10
thermo_style custom step temp pe etotal press vol
timestep 1.0
fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
fix fxgREM all grem ${lambda} -.01 -30000 fxnpt
thermo_modify press fxgREM_press
grem 10000 1000 ${lambda} fxgREM fxnpt 10294 98392
#write_data lj-out.data

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