Hello, I want to simulate a rigid plate (wall) moving along one direction and reflecting all the particles it meets.
I have made a potential only for repulsion which acts at the distances less than 1 nm (and equals zero at bigger ones) and bound it to a particle. If the plate is immovable everything goes OK. To make it go I use acc-grps = WAL accelerate = 0 0 1 where the acceleration is in [nm/ps2] (from the gmx manual 4.0). To make a plate motion insensitive to the molecules it reflects, its mass was set to a very big value. But during the following run the plane moved very slowly while all other particles in the system have obtained an acceleration at the same direction. Even those ones which are to far to interact with a plate. Why? Then if the mass of the plate is reduced the above effect is not so pronounced but then the plate becomes very sensible to the interactions, so its motion is not as we want... If the acceleration is given in [nm/ps2], how the mass can influence the motion? I thought this value is just added to the value obtained from the interations, but it's evidently not true here. Please let me know if it's possible in gromacs to make such moving plate I described and if so, what is a good practice to simulate this effect? Thanks you, Vitaly _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
