[gmx-users] 6 degrees of freedom
hritz at tom.fos.su.se
Mon Jun 3 17:07:36 CEST 2002
> By default, nstcom in your .mdp file is set to 1, this will remove
> COM (center of mass) motion every step. By setting it to -1, the
> coordinates of your system are fitted onto the previous coordinates
> every step, which effectively removes overall rotation.
There is some misunderstanding. What I wish is to keep (not remove) these
6 degrees of freedom (3 translation, 3 rotation) and remove all other
degrees of freedom to be able to simulate much longer time. But I don't
know how to do it. Any idea?
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