Hi, have you set comm-mode = None? If no, you can set it and try again.
Zhongqiao Hu Dept of Chemical and Biomolecular Engineering National University of Singpore >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? >Thank you, >Vitaly >-- >Vitaly V. Chaban, Ph.D. (ABD) >School of Chemistry >V.N. Karazin Kharkiv National University >Svoboda sq.,4, Kharkiv 61077, Ukraine >email: [email protected],[email protected] >skype: vvchaban, mob.: +38-097-8259698
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