Sure. What's the MSD of a pendulum if you only sample at a rate equal to
the period? How often you want to sample depends on the time scale of what
you want to observe. That might be up to you to measure :-)
Mark
On Wed, May 22, 2013 at 11:41 AM, Anna Akinshina <
anna.akinsh...@manchester.ac.uk>
Hi,
For particles that diffuse more than half a box length between frames will
appear as if they haven't moved much, assuming you have periodic boundary
conditions.
Erik
On 22 May 2013, at 11:41, Anna Akinshina
wrote:
> Dear Gromacs Users,
>
> I have a question interpreting obtained msd da
Dear Gromacs Users,
I have a question interpreting obtained msd data.
I need to calculate diffusion coefficient for a single argon atom in a box of
water (500 molecules).
During the calculations (50ns) I write both trr and xtc trajectories, but to
save space I write trr for whole system very sel
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