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- $ cat ~/emamber.mdp
- define = -DFLEXIBLE
- integrator = cg ; steep
- nsteps = 1000
- constraints = none
- emtol = 1000.0
- nstcgsteep = 10 ; do a steep every 10 steps of cg
- emstep = 0.01 ; used with steep
- nstcomm = 1
- coulombtype = PME
- ns_type = grid
- rlist = 1.0
- rcoulomb = 1.0
- rvdw = 1.4
- Tcoupl = no
- Pcoupl = no
- gen_vel = no
- nstxout = 0 ; write coords every # step
- optimize_fft = yes
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