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Jul 4th, 2014
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  1. $ cat ~/emamber.mdp
  2. define = -DFLEXIBLE
  3. integrator = cg ; steep
  4. nsteps = 1000
  5. constraints = none
  6. emtol = 1000.0
  7. nstcgsteep = 10 ; do a steep every 10 steps of cg
  8. emstep = 0.01 ; used with steep
  9. nstcomm = 1
  10. coulombtype = PME
  11. ns_type = grid
  12. rlist = 1.0
  13. rcoulomb = 1.0
  14. rvdw = 1.4
  15. Tcoupl = no
  16. Pcoupl = no
  17. gen_vel = no
  18. nstxout = 0 ; write coords every # step
  19. optimize_fft = yes
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