diff --git a/bin/dnarbd b/bin/dnarbd index 95d921d9487e95f47c8954c297042bd668e7c772..f03ba6ce6af9bca159fb79a11fc09acd26273de0 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