[gmx-users] General questions II
baaden at smplinux.de
Sat Dec 15 14:27:58 CET 2001
FIrst thanks for the answers !
(Especially David, whom I seem to keep busy with my questions .. :)) )
- 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 ..)
Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
mailto:baaden at smplinux.de - ICQ# 11466242 - http://www.marc-baaden.de
FAX/Voice +49 697912 39550 - Tel: +44 1865 275380 or +33 609 843217
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