[gmx-users] Obtain the flux of water
oliver.beckstein at asu.edu
Mon Jan 2 21:16:58 CET 2012
On 31 Dec, 2011, at 21:50, Saeid Akbarshahi wrote:
> Whether there is a program in Gromacs that would directly or indirectly obtained the flux of water ?
> How to obtain the flux water in Gromacs ?
A (long) while back I wrote g_count and g_flux, which are primarily useful for looking at flux through pores and channels.
However, the code probably needs to be updated to properly work with the latest Gromacs releases. If you use it then please check carefully that the results are what you expect them to be (e.g. based on visual inspection). Feel free to report problems and fixes/patches through the Issue tracker https://github.com/orbeckst/g_count/issues .
Oliver Beckstein * oliver.beckstein at asu.edu
Arizona State University
Department of Physics
Tempe, AZ 85287-1504
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