Commit 07e46b79 authored by dstelter92's avatar dstelter92
Browse files

added internal tempering in grem with example

parent 82364d10
Loading
Loading
Loading
Loading
+26 −0
Original line number Diff line number Diff line
# 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            100000 1000 ${lambda} fxgREM fxnpt 10294 98392 

#write_data      lj-out.data
+1022 −0

File added.

Preview size limit exceeded, changes collapsed.

+10083 −0

File added.

Preview size limit exceeded, changes collapsed.

+10083 −0

File added.

Preview size limit exceeded, changes collapsed.

+10083 −0

File added.

Preview size limit exceeded, changes collapsed.

Loading