[gmx-users] General questions II

[Marc Baaden]

FIrst thanks for the answers !
(Especially David, whom I seem to keep busy with my questions .. :)) )

Forgot one:

- what are the largest timesteps people have used with Gromacs ?
  and in what conditions ?
  (eg maybe 5 fs when using constraint=bond-angles ???)

Less exciting, but still interesting:

- when you do a simulation in vacuo, Gromacs suggests to use
  nstcomm=-1, which makes sense. But if you have position
  restraints, you should not need this ?

- which of the  com-removal / posres / freeze / pcoupling
  options are incompatible and why ?
  (I think what I noticed is that freeze+pcoupl is a very bad idea ..)

  Marc

-- 
 Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
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