[gmx-users] degree of freedom
Mark.Abraham at anu.edu.au
Thu Mar 1 02:45:41 CET 2007
Nicolas SAPAY wrote:
> Actually, I had a doubt on what happens when movements of the center of
> mass are removed and when the position of a molecule is constraint... Just
> wanted to check my calculations...
As a suggestion, if you say what your real problem is in your original
question, you stand a much better chance of getting the answer you
wanted, and a lower chance of irritating people who either think you're
asking a trivial question or are wasting their time. The same goes for
the CHARMM hydrogens thread :-)
Removing the solute COM motion degrees sounds like 3 or 6, which won't
be significant. Frozen molecules don't have any DOF, but
position-restrained ones will have a few (but nothing like 3N-5).
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