Hi Mike,
Thanks for the great code! I found that in fitVisc.py, the 'cut' in the following code should have an initial value of start+1 instead of 1. Because the huge fluctuation in the first 2 ps may result in a value of ''' cut ''' that satisfies condition '''stddev[cut] > 0.4*visc[cut]''' but less than '''start'''. And this may result in empty arrays for function fitting. What do you think? Again, thank you for your work.
''' while not foundcutoff and cut<len(visc):
if stddev[cut] > 0.4*visc[cut]:
foundcutoff = True
else:
cut += 1
'''
Hi Mike,
Thanks for the great code! I found that in fitVisc.py, the 'cut' in the following code should have an initial value of start+1 instead of 1. Because the huge fluctuation in the first 2 ps may result in a value of ''' cut ''' that satisfies condition '''stddev[cut] > 0.4*visc[cut]''' but less than '''start'''. And this may result in empty arrays for function fitting. What do you think? Again, thank you for your work.
''' while not foundcutoff and cut<len(visc):
if stddev[cut] > 0.4*visc[cut]:
foundcutoff = True
else:
cut += 1
'''