[gmx-users] 6 degrees of freedom

[jozef hritz]

	Dear Anton,

> 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?

	Thanks
								Jozef