[gmx-users] Calculation of parameters

Bharath K. Srikanth s.bharath at iitg.ernet.in
Thu Jan 10 19:59:17 CET 2013


Is it possible to use the GROMACS methods g_msd or g_velacc to calculate
parameters (i.e the diffusion coefficient) when the parameter value varies
with position (eg. diffusion of a nanoparticle through a lipid bilayer)?
If so, how?

If not, are there any other GROMACS methods that can be used to obtain
this position-dependent diffusion coefficient from a trajectory file?

Thanks a lot!


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