[gmx-users] Simulation under collision thermostat

James Starlight jmsstarlight at gmail.com
Wed Jul 11 21:41:19 CEST 2012

Dear Gromacs Users!

I want to perform my simulation under conditions with collisional
thermostat (where each atom is bombarded by virtual particles with
Maxwell speed distribution) instead of thermostat with alternate
friction ( like Nose Hoover which I'm using after my system have been
equilibrated with berendsen thermostat ).

As I've understood for such simulation I should use BD integrator with
Langevin's friction inclusion instead of leaf frog MD. Doest this

Also I wounder to know  what t_couple value should I use for such
simulation in NVT conditions ? ( I'm simulating membrane protein

Thanks for help


More information about the gromacs.org_gmx-users mailing list