Dear gmx-users I want to design such kind of computer experiment:
For a system composed of non-bonded three layers (carbon nanotubes, graphene, or whatever), I want to fix layer0 (the group name) to exactly (0,0,0), and pull layer2 by a constant force, for example, along positive x all the time. The layer1 is free to move. I am confused to define the COM pulling parameters, under the latest GROMACS 4.5.1, because it seems possible to pull layer2 pull = constant_force pull_geometry = direction_periodic pull_ngroups = 2 pull_group2 = layer2 pull_vec2 = 1.0 0.0 0.0 pull_k2 = a number in unit kJ mol-1 nm-1 but how about group1 ? Could you give me some suggestion? cheers xiaohua -- Xiaohua Zhang Suzhou Institute of Nano-Tech and Nano-Bionics Ruoshui Road 398, Suzhou 215123, China Phone: +86 512 62872552 Mobile: +86 137 71904040 Email: [email protected] Email: [email protected]
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