From 23f963edc0068a3893543f79658e171e4984a63a Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Thu, 18 Apr 2019 14:17:06 -0500
Subject: [PATCH] Set more conservative default pairlistDistance/deompPeriod
---
arbdmodel/__init__.py | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/arbdmodel/__init__.py b/arbdmodel/__init__.py
index ce41736..6c272af 100644
--- a/arbdmodel/__init__.py
+++ b/arbdmodel/__init__.py
@@ -648,7 +648,7 @@ class PdbModel(Transformable, Parent):
class ArbdModel(PdbModel):
def __init__(self, children, dimensions=(1000,1000,1000), temperature=291, timestep=50e-6,
particle_integrator = 'Brown',
- cutoff=50, decompPeriod=10000, pairlistDistance=None, nonbondedResolution=0.1,
+ cutoff=50, decompPeriod=1000, pairlistDistance=None, nonbondedResolution=0.1,
remove_duplicate_bonded_terms=True):
PdbModel.__init__(self, children, dimensions, remove_duplicate_bonded_terms)
@@ -660,7 +660,7 @@ class ArbdModel(PdbModel):
self.particle_integrator = particle_integrator
if pairlistDistance == None:
- pairlistDistance = cutoff+10
+ pairlistDistance = cutoff+30
self.decompPeriod = decompPeriod
self.pairlistDistance = pairlistDistance
--
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