GROMACS version:2020.3
GROMACS modification: No
In doing BD, is it possible to set a different value of bd-fric for different particles?
I already found the best bd-fric for each particle by simulating them separately.
For one of them bd-fric=0 works well but for the other one it doesn’t, it needs to be a smaller value.
However, now I want to make a mixture of them.
I don’t know if it is possible to set bd-fric with different values for each particle or if I should adjust tau-t for each one considering the masses to have the correct bd-fric.
What would be the best approach?
Thank you in advance.
Cintia
Anyone with experience in doing Brownian Dynamics (BD)???
Hi,
in mdp file you can have only one value for the friction. If you want different frictions for different particles, you can assign the mass to the particles, such as you get the desired friction. The mass are defined in the topology file.
Best regards
Alessandra
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thank you very much.
But it is better to do with the mass or with the tau_t for the thermostat?
whichever is more convenient for you.
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