Hi, all gmx-users, I am trying to simulate a system of an ion restrained at the center of water cluster. So I set pbc = no, used "cut-off" for coulomb and vdw. To restrain the ion at the center of water cluster, I used COMM-pulling. Set water molecules and the ion in two groups, and applied distance pulling. Also, I set nstcomm = 10 comm_grps = system comm_mode = Angular, But the simulation stopped right after , and error is" Can not stop center of mass: maybe 2dimensional system". If I did not remove center of mass motion, the whole system drifted a lot and my system messed up. Could someone give me advices on how to solve this problem? thanks philip
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