From 8fbe0e79032e7ba07b177b6fc8ff588c60de19f3 Mon Sep 17 00:00:00 2001 From: Lexie McIsaac Date: Tue, 18 Jul 2023 12:46:15 -0700 Subject: [PATCH] Added instructions for Mac conda environment and updated output --- .../2021-07-01-boothroyd-blog-post.md | 64 ++++++++++++++----- 1 file changed, 47 insertions(+), 17 deletions(-) diff --git a/content/community/news/science-updates/2021-07-01-boothroyd-blog-post.md b/content/community/news/science-updates/2021-07-01-boothroyd-blog-post.md index bca2fb40..0c552467 100644 --- a/content/community/news/science-updates/2021-07-01-boothroyd-blog-post.md +++ b/content/community/news/science-updates/2021-07-01-boothroyd-blog-post.md @@ -69,15 +69,44 @@ dependencies: - dftd3 ``` +On newer Macs with Apple Silicon, you will have to use the following environment: + +```yaml +name: build-a-force-field +channels: + - conda-forge + - psi4 + - conda-forge/label/libint_dev + +dependencies: + - python=3.9 + - openff-toolkit=0.13.2 + - openff-qcsubmit + - openff-bespokefit + - qcfractal + - psi4 + - qcportal + - pytest + - dftd3-python +``` + Assuming you save that to a file called `do-you-want-to-train-a-force-field.yml`, run the following shell commands to -generate and activate your new environment: +generate and activate your new environment. +If you are on a system that is not Apple Silicon: ```bash conda env create --name build-a-force-field --file "do-you-want-to-train-a-force-field.yml" conda activate build-a-force-field ``` +On a Mac with Apple Silicon: +```bash +CONDA_SUBDIR=osx-64 conda env create --name build-a-force-field --file "do-you-want-to-train-a-force-field.yml" +conda activate build-a-force-field +conda config --env --set subdir osx-64 +``` + ## Generating a QC torsion drive training set As you might expect, the first step in training a new force field is generating a suite of reference data to train @@ -620,33 +649,34 @@ for handler_name in ["Bonds", "Angles", "ProperTorsions"]: BONDS [#6X4:1]-[#6X4:2] - INITIAL: length: 1.521 A k: 517.219 kcal/(A**2 mol) - FINAL: length: 1.526 A k: 517.246 kcal/(A**2 mol) + INITIAL: + FINAL: [#6X4:1]-[#1:2] - INITIAL: length: 1.094 A k: 754.071 kcal/(A**2 mol) - FINAL: length: 1.096 A k: 754.054 kcal/(A**2 mol) + INITIAL: + FINAL: + ANGLES [*:1]~[#6X4:2]-[*:3] - INITIAL: angle: 113.657 deg k: 99.234 kcal/(mol rad**2) - FINAL: angle: 114.532 deg k: 58.458 kcal/(mol rad**2) + INITIAL: + FINAL: [#1:1]-[#6X4:2]-[#1:3] - INITIAL: angle: 114.294 deg k: 66.552 kcal/(mol rad**2) - FINAL: angle: 111.392 deg k: 60.785 kcal/(mol rad**2) + INITIAL: + FINAL: - PROPER TORSIONS + + PROPERTORSIONS [#6X4:1]-[#6X4:2]-[#6X4:3]-[#6X4:4] - INITIAL: k1: 0.116 kcal/mol - FINAL: k1: 0.094 kcal/mol + INITIAL: + FINAL: [#1:1]-[#6X4:2]-[#6X4:3]-[#6X4:4] - INITIAL: k1: 0.084 kcal/mol - FINAL: k1: -0.091 kcal/mol + INITIAL: + FINAL: [#1:1]-[#6X4:2]-[#6X4:3]-[#1:4] - INITIAL: k1: 0.201 kcal/mol - FINAL: k1: -0.013 kcal/mol - + INITIAL: + FINAL: