From 135db759e0aade9485bba057116c41175ff62888 Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Wed, 5 Sep 2018 14:42:06 -0500
Subject: [PATCH] Updated dnarbd script to allow specification of the output
period
---
bin/dnarbd | 4 ++++
1 file changed, 4 insertions(+)
diff --git a/bin/dnarbd b/bin/dnarbd
index 95d921d..f03ba6c 100755
--- a/bin/dnarbd
+++ b/bin/dnarbd
@@ -15,6 +15,8 @@ parser.add_argument('-d','--directory', type=str, default=None,
help='Directory for simulation; does not need to exist yet')
parser.add_argument('-g','--gpu', type=int, default=0,
help='GPU for simulation; check nvidia-smi for availability')
+parser.add_argument('--output-period', type=float, default=1e4,
+ help='Simulation steps between DCD frames')
parser.add_argument('--coarse-steps', type=float, default=1e7,
help='Simulation steps for coarse model (200 fs/step)')
parser.add_argument('--fine-steps', type=float, default=1e7,
@@ -59,6 +61,8 @@ if __name__ == '__main__':
job_id = "job-" + prefix,
directory = args.directory,
gpu = args.gpu,
+ coarse_output_period = int(args.output_period),
+ fine_output_period = int(args.output_period),
coarse_steps = int(args.coarse_steps),
fine_steps = int(args.fine_steps),
backbone_scale = args.backbone_scale
--
GitLab