Commit bd969cce authored by cmaffeo2's avatar cmaffeo2
Browse files

Added temperature argument to mrdna

parent 86565771
......@@ -26,6 +26,12 @@ parser.add_argument('-g','--gpu', type=int, default=0,
parser.add_argument('--debye-length', type=float, default=None,
help='Adjust the electrostatic repulsion matching osmotic pressure data from Rau and Parsegian under 25 mM MgCl2 condition with a Debye-Hueckel correction from the default 11.1 Angstroms.')
parser.add_argument('--temperature', type=float, default=295,
help='Temperature in Kelvin.')
parser.add_argument('--sequence-file', type=str, default=None,
help='Sequence of longest strand.')
parser.add_argument('--output-period', type=float, default=1e4,
help='Simulation steps between DCD frames')
# parser.add_argument('--minimization-steps', type=float, default=0,
......@@ -83,7 +89,7 @@ def main():
from mrdna.readers import read_atomic_pdb as read_model
else:
raise Exception("Unrecognized input file '{}'".format(infile))
model = read_model( str(infile), debye_length=args.debye_length )
model = read_model( str(infile), debye_length=args.debye_length, temperature=args.temperature )
if args.output_prefix is not None:
prefix = args.output_prefix
......
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