Commit 135db759 authored by cmaffeo2's avatar cmaffeo2
Browse files

Updated dnarbd script to allow specification of the output period

parent 6316e8af
......@@ -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
......
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