From 727a028a6f6c2f089eaae74d8d83e73f611669f1 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 13 Oct 2021 13:08:08 -0600 Subject: [PATCH] Add inputs with field --- examples/reaxff/water/in.water.acks2 | 2 +- examples/reaxff/water/in.water.acks2.field | 30 ++++++++++++++++++++++ examples/reaxff/water/in.water.qeq.field | 30 ++++++++++++++++++++++ 3 files changed, 61 insertions(+), 1 deletion(-) create mode 100644 examples/reaxff/water/in.water.acks2.field create mode 100644 examples/reaxff/water/in.water.qeq.field diff --git a/examples/reaxff/water/in.water.acks2 b/examples/reaxff/water/in.water.acks2 index 4111a8c64a..03a486a41b 100644 --- a/examples/reaxff/water/in.water.acks2 +++ b/examples/reaxff/water/in.water.acks2 @@ -19,7 +19,7 @@ neigh_modify every 1 delay 0 check yes velocity all create 300.0 4928459 rot yes dist gaussian -fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 +fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000 fix 2 all nvt temp 300 300 50.0 timestep 0.5 diff --git a/examples/reaxff/water/in.water.acks2.field b/examples/reaxff/water/in.water.acks2.field new file mode 100644 index 0000000000..e50515b2c3 --- /dev/null +++ b/examples/reaxff/water/in.water.acks2.field @@ -0,0 +1,30 @@ +# ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) + +boundary p p s +units real +atom_style charge + +read_data data.water + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * acks2_ff.water O H +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000 +fix 2 all nvt temp 300 300 50.0 +fix 3 all efield 0.0 0.0 1.0 + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 diff --git a/examples/reaxff/water/in.water.qeq.field b/examples/reaxff/water/in.water.qeq.field new file mode 100644 index 0000000000..462a572b8c --- /dev/null +++ b/examples/reaxff/water/in.water.qeq.field @@ -0,0 +1,30 @@ +# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) + +boundary p p s +units real +atom_style charge + +read_data data.water + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 +fix 2 all nvt temp 300 300 50.0 +fix 3 all efield 0.0 0.0 1.0 + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20