[gmx-users] seeming paradox with gmx wham
jalemkul at vt.edu
Mon Mar 12 23:07:23 CET 2018
On 3/12/18 3:42 PM, Alex wrote:
> I actually understood your tutorial perfectly well. What I didn't
> expect is such a significant dependence on direction (assuming
> spherical symmetry clears the situation).
> I also had to use direction-periodic instead of distance in your
> tutorial, because the box is 4 nm wide and grompp is screaming about
> distance exceeding half-box size. I used 5.0.3 before and it was fine
> with the 'distance' directive. I think 'direction-periodic' is also
> wrong for spherical symmetry. So, stick with distance and increase box
That's the easiest thing to do, yes, as long as the simulation is still
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
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