[gmx-users] Velocity Distribution Calculation

[朱文鹏]

Dear all,

I am a new user of GROMACS. Now I am using it on water permeability through
a nano-channel. The pressure difference is applied by adding acceleration
to water molecules in a periodic simulation box. To get the flow rate of
water, I need to the number of water molecules through the channel or
spatial velocity distribution in different regions.

I used to do similar simulations by LAMMPS. LAMMPS provides the function of
"count (region, group)" or the command of "fix ave/spatial" for counting
atom number or velocity distribution. I am wondering how I can do it in
GROMACS. Does it have the same commands? I went over the manual and saw
commands of "g_traj" and "g_spatial". Are they what I am looking for?

Thank you very much for your attention.

Best,
Jason