[gmx-users] comm_mode and accelerate

Dear all， To make molecules move, accelerate should be used. nstcomm is the frequency for center of mass motion removal But if they are used together, the molecule will not move. I made a model system: a box of pure water. Adding accelerate to SOL in Z direction. Firstly, comm_mode was set

Re: [gmx-users] comm_mode

[EMAIL PROTECTED] wrote: Dear users, There is an option in .mdp named comm_mode, which deals with the transition and rotation of the molecule being simulated. I want to know why the transition and rotation happens during the simulation. Can any one suggest me any reading material where in I

[gmx-users] comm_mode

Dear users, There is an option in .mdp named comm_mode, which deals with the transition and rotation of the molecule being simulated. I want to know why the transition and rotation happens during the simulation. Can any one suggest me any reading material where in I can find how the dynamics is