diff --git a/bench/in.rhodo b/bench/in.rhodo index 295fb4539..bd7e3df7f 100644 --- a/bench/in.rhodo +++ b/bench/in.rhodo @@ -1,27 +1,27 @@ # Rhodopsin model units real neigh_modify delay 5 every 1 atom_style full bond_style harmonic angle_style charmm dihedral_style charmm improper_style harmonic pair_style lj/charmm/coul/long 8.0 10.0 pair_modify mix arithmetic kspace_style pppm 1e-4 read_data data.rhodo fix 1 all shake 0.0001 5 0 m 1.0 a 232 -fix 2 all npt 300.0 300.0 100.0 & - aniso NULL NULL NULL NULL 0.0 0.0 1000.0 +fix 2 all npt temp 300.0 300.0 100.0 & + z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 special_bonds charmm thermo 50 thermo_style multi timestep 2.0 run 100 diff --git a/bench/in.rhodo.scaled b/bench/in.rhodo.scaled index 57833e6dc..3debe4486 100644 --- a/bench/in.rhodo.scaled +++ b/bench/in.rhodo.scaled @@ -1,34 +1,34 @@ # Rhodopsin model variable x index 1 variable y index 1 variable z index 1 units real neigh_modify delay 5 every 1 atom_style full atom_modify map hash bond_style harmonic angle_style charmm dihedral_style charmm improper_style harmonic pair_style lj/charmm/coul/long 8.0 10.0 pair_modify mix arithmetic kspace_style pppm 1e-4 read_data data.rhodo replicate $x $y $z fix 1 all shake 0.0001 5 0 m 1.0 a 232 -fix 2 all npt 300.0 300.0 100.0 & - aniso NULL NULL NULL NULL 0.0 0.0 1000.0 +fix 2 all npt temp 300.0 300.0 100.0 & + z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 special_bonds charmm thermo 50 thermo_style multi timestep 2.0 run 100