From 53182c38b8f87180967356b02affdbd24ffdcd87 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Tue, 29 Oct 2024 16:10:25 +0000 Subject: [PATCH] Add consistent minimisation settings. [closes #255] --- src/sire/mol/_dynamics.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/sire/mol/_dynamics.py b/src/sire/mol/_dynamics.py index deeaa1505..40c8b125a 100644 --- a/src/sire/mol/_dynamics.py +++ b/src/sire/mol/_dynamics.py @@ -700,8 +700,8 @@ def run_minimisation( max_restarts: int = 10, max_ratchets: int = 20, ratchet_frequency: int = 500, - starting_k: float = 100.0, - ratchet_scale: float = 2.0, + starting_k: float = 400.0, + ratchet_scale: float = 10.0, max_constraint_error: float = 0.001, timeout: str = "300s", ): @@ -1254,8 +1254,8 @@ def minimise( max_restarts: int = 10, max_ratchets: int = 20, ratchet_frequency: int = 500, - starting_k: float = 100.0, - ratchet_scale: float = 2.0, + starting_k: float = 400.0, + ratchet_scale: float = 10.0, max_constraint_error: float = 0.001, timeout: str = "300s", ):