about my calculation

Dear all:

I calculated the tip3p water viscosity using both rnemd and NEMd method. Using rnemd method, I got a value of 0.67 cp, which is not bad. But using nemd method, I got a value of around 0.1 cp. Since i used the same interaction parameters in the input file, does that mean the nemd method was wrong? and I should get similar results from those two methods if everything is processed correctly, right? Thanks a lot.

LqZ

Dear all:

I calculated the tip3p water viscosity using both rnemd and NEMd
method. Using rnemd method, I got a value of 0.67 cp, which is not
bad. But using nemd method, I got a value of around 0.1 cp. Since i
used the same interaction parameters in the input file, does that mean
the nemd method was wrong? and I should get similar results from
those two methods if everything is processed correctly, right? Thanks

please note that you are not discussing any other sources
of errors like sample size, length of simulation, statistical
fluctuation of the result due to the method in relation to
fluctuation in properties, convergence issues of the two
methods that you compare.

all of that may have an impact on your results,
but it is not easy to know a priory how much impact
each potential source of error has and whether this
is a linear or higher order relation.

cheers,
    axel.