else:
top_file = "system.top"
params["topfile"] = top_file
if args.device:
device = args.device
params["gpu"] = device
if args.platform:
platform = args.platform
params["platform"] = platform
if args.nmoves:
nmoves = int(args.nmoves)
params["nmoves"] = nmoves
if not (os.path.exists(coord_file) and os.path.exists(top_file)):
parser.print_help()
print("\nPlease supply the name of an existing topology and coordinate file.")
if not os.path.exists(coord_file):
print("(cannot find coordinate file %s)" % coord_file)
if not os.path.exists(top_file):
print("(cannot find topology file %s)" % top_file)
sys.exit(-1)
print("\nRunning a sommmd calculation using files %s and %s." % (top_file,coord_file))
# Now lets run the OpenMMMD calculation
OpenMMMD.run(params)
platform = args.platform
params["platform"] = platform
if args.nmoves:
nmoves = int(args.nmoves)
params["nmoves"] = nmoves
if args.lambda_val:
lambda_val = float(args.lambda_val)
params["lambda_val"] = lambda_val
if not (os.path.exists(coord_file) and os.path.exists(top_file)
and os.path.exists(morph_file)):
parser.print_help()
print(
"\nPlease supply the name of an existing topology, coordinate and morph file."
)
if not os.path.exists(coord_file):
print("(cannot find coordinate file %s)" % coord_file)
if not os.path.exists(top_file):
print("(cannot find topology file %s)" % top_file)
if not os.path.exists(morph_file):
print("(cannot find morph file %s)" % morph_file)
sys.exit(-1)
print("\nRunning a somd-freenrg calculation using files %s, %s and %s." %
(top_file, coord_file, morph_file))
# Now lets run the OpenMMMD free energy calculation
OpenMMMD.runFreeNrg(params)
device = args.device
params["gpu"] = device
if args.platform:
platform = args.platform
params["platform"] = platform
if args.nmoves:
nmoves = int(args.nmoves)
params["nmoves"] = nmoves
if args.lambda_val:
lambda_val = float(args.lambda_val)
params["lambda_val"] = lambda_val
if not (os.path.exists(coord_file) and os.path.exists(top_file) and os.path.exists(morph_file)):
parser.print_help()
print("\nPlease supply the name of an existing topology, coordinate and morph file.")
if not os.path.exists(coord_file):
print("(cannot find coordinate file %s)" % coord_file)
if not os.path.exists(top_file):
print("(cannot find topology file %s)" % top_file)
if not os.path.exists(morph_file):
print("(cannot find morph file %s)" % morph_file)
sys.exit(-1)
print("\nRunning a sommmd-freenrg calculation using files %s, %s and %s." % (top_file, coord_file, morph_file))
# Now lets run the OpenMMMD free energy calculation
OpenMMMD.runFreeNrg(params)
params["topfile"] = top_file
if args.device:
device = args.device
params["gpu"] = device
if args.platform:
platform = args.platform
params["platform"] = platform
if args.nmoves:
nmoves = int(args.nmoves)
params["nmoves"] = nmoves
if not (os.path.exists(coord_file) and os.path.exists(top_file)):
parser.print_help()
print(
"\nPlease supply the name of an existing topology and coordinate file."
)
if not os.path.exists(coord_file):
print("(cannot find coordinate file %s)" % coord_file)
if not os.path.exists(top_file):
print("(cannot find topology file %s)" % top_file)
sys.exit(-1)
#print("\nRunning a somd calculation using files %s and %s." % (top_file, coord_file))
# Now lets run the OpenMMMD calculation
OpenMMMD.run(params)