def bmin_sync(object,iter=500,grad=0.1,interval=100,
solvation=None):
realtime.setup(object)
realtime.mini(int(iter),float(grad),int(interval),str(object),
solvation=solvation,
rest_flag=2,
fix_flag=3)
def bmin_sync(object, iter=500, grad=0.1, interval=100, solvation=None):
realtime.setup(object)
realtime.mini(int(iter),
float(grad),
int(interval),
str(object),
solvation=solvation,
rest_flag=2,
fix_flag=3)
def bmin(object, iter=500, grad=0.1, interval=100, solvation=None):
realtime.setup(object)
t = threading.Thread(
target=realtime.mini,
args=(int(iter), float(grad), int(interval), str(object)),
kwargs={
'solvation': solvation, # turn on GB/SA (cdie)
'rest_flag': 2, # atoms with flag 2 set are restrained
'fix_flag': 3, # atoms with flag 3 set are fixed
})
t.setDaemon(1)
t.start()
def bmin(object,iter=500,grad=0.1,interval=100,
solvation=None):
realtime.setup(object)
t = threading.Thread(target=realtime.mini,
args=(int(iter),float(grad),int(interval),str(object)),
kwargs={
'solvation':solvation, # turn on GB/SA (cdie)
'rest_flag':2, # atoms with flag 2 set are restrained
'fix_flag':3, # atoms with flag 3 set are fixed
}
)
t.setDaemon(1)
t.start()
