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- cpp = /usr/bin/cpp
- define = -DFLEX_SPC
- constraints = none
- integrator = steep
- nsteps = 100
- ;
- ; Energy minimizing stuff
- ;
- emtol = 2000
- emstep = 0.01
- nstcomm = 1
- ns_type = grid
- rlist = 1
- rcoulomb = 1
- rvdw = 1
- Tcoupl = no
- Pcoupl = no
- gen_vel = no
- pbc = xyz
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