On Jun 21, 2017, at 2:32 AM, Leandro Bortot wrote:
>
> Have you compared the results of your calculation using the forces at
> different intervals? e.g. every 1, 10, 50, 100 steps ?
>
> As long as you use a not-so-large interval the result should be the same
> within statistical error.
Yes, tha
Have you compared the results of your calculation using the forces at
different intervals? e.g. every 1, 10, 50, 100 steps ?
As long as you use a not-so-large interval the result should be the same
within statistical error.
Cheers,
Leandro
On Mon, Jun 19, 2017 at 7:19 PM, Lutz Maibaum
wrote:
I am using “umbrella pulling” to simulate the dissociation of two molecules. I
would like to calculate the work W(t) that the harmonic trap has performed on
my system up to timestep t, which can be calculated as
W(t) = sum_{i=0}^t F_i * v * dt
where F_i is the biasing force at timestep i, v is
