Commit bed28833 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

simplify and shorten examples for fix filter/corotate and combine into a single folder

parent 1995f434
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+0 −705

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+0 −10
Original line number Diff line number Diff line
    atom_style      full
    bond_style      harmonic
    angle_style     charmm
    dihedral_style  charmm
    improper_style  harmonic

    pair_style      lj/charmm/coul/long 8 10
    pair_modify     mix arithmetic
    kspace_style    pppm 1e-4
+14 −7
Original line number Diff line number Diff line

units           real
neigh_modify    delay 2 every 1

include         system.in.init
atom_style      full
bond_style      harmonic
angle_style     charmm
dihedral_style  charmm
improper_style  harmonic

pair_style      lj/charmm/coul/long 8 10
pair_modify     mix arithmetic
kspace_style    pppm 1e-4

read_data       4pti.data
read_data       data.bpti

special_bonds   charmm
neigh_modify    delay 2 every 1


# ------------- MINIMIZE ----------

minimize 	1e-4 1e-6 1000 10000

reset_timestep  0

# ------------- RUN ---------------

@@ -23,14 +31,13 @@ timestep 8
run_style respa 3 2 8 bond 1 pair 2 kspace 3

velocity        all create 200.0 12345678 dist uniform
dump            dump1 all atom 100 4pti.dump
#dump            dump1 all atom 100 4pti.dump

fix             1 all nvt temp 200 300 25
fix             cor all filter/corotate m 1.0

run             10000
run             1000

unfix           cor
unfix           1
write_restart   BPTI_equil
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