From fa7887ae33baf2d92101a0103ab5dbb656155e3a Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Mon, 8 Jul 2019 11:18:27 -0500
Subject: [PATCH] Reduced timestep of high resolution simulations from 50 to 40
fs because of instability in some systems
---
mrdna/simulate.py | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/mrdna/simulate.py b/mrdna/simulate.py
index 18f4217..b7c034d 100644
--- a/mrdna/simulate.py
+++ b/mrdna/simulate.py
@@ -142,7 +142,7 @@ def multiresolution_simulation( model, output_name,
run_step(num_steps=coarse_steps, simargs=simargs)
""" Fine simulation """
- simargs = dict(timestep=50e-6, output_period=fine_output_period, gpu=gpu)
+ simargs = dict(timestep=40e-6, output_period=fine_output_period, gpu=gpu)
model.clear_beads()
model.generate_bead_model( 1, 1, local_twist=True, escapable_twist=True )
run_step(num_steps=fine_steps, simargs=simargs, do_coordinate_average=(fine_steps > 2*fine_output_period+1))
--
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