From 08b9af89bbe17fadb4724c6266147aae785c07b7 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Mon, 6 Feb 2023 14:46:40 -0700 Subject: [PATCH] more work with NWChem --- .../NWChem/{data.water.nwchem => data.water.nwchem.qmmm} | 0 examples/QUANTUM/NWChem/in.water.nwchem.qmmm | 2 +- examples/QUANTUM/NWChem/in.water.nwchem.qmmm.plugin | 2 +- 3 files changed, 2 insertions(+), 2 deletions(-) rename examples/QUANTUM/NWChem/{data.water.nwchem => data.water.nwchem.qmmm} (100%) diff --git a/examples/QUANTUM/NWChem/data.water.nwchem b/examples/QUANTUM/NWChem/data.water.nwchem.qmmm similarity index 100% rename from examples/QUANTUM/NWChem/data.water.nwchem rename to examples/QUANTUM/NWChem/data.water.nwchem.qmmm diff --git a/examples/QUANTUM/NWChem/in.water.nwchem.qmmm b/examples/QUANTUM/NWChem/in.water.nwchem.qmmm index 4b44002f58..d46a8e7498 100644 --- a/examples/QUANTUM/NWChem/in.water.nwchem.qmmm +++ b/examples/QUANTUM/NWChem/in.water.nwchem.qmmm @@ -6,7 +6,7 @@ atom_style full bond_style harmonic angle_style harmonic -read_data data.water.nwchem +read_data data.water.nwchem.qmmm # QM atoms are 1st water # MM atoms are 2nd water diff --git a/examples/QUANTUM/NWChem/in.water.nwchem.qmmm.plugin b/examples/QUANTUM/NWChem/in.water.nwchem.qmmm.plugin index 4460a04dc8..f79411e4d5 100644 --- a/examples/QUANTUM/NWChem/in.water.nwchem.qmmm.plugin +++ b/examples/QUANTUM/NWChem/in.water.nwchem.qmmm.plugin @@ -6,7 +6,7 @@ atom_style full bond_style harmonic angle_style harmonic -read_data data.water.nwchem +read_data data.water.nwchem.qmmm # QM atoms are 1st water # MM atoms are 2nd water