[gmx-users] Number of degrees of freedom for generating velocities
esteban.voehringer at chemie.uni-goettingen.de
Fri Jan 11 18:46:26 CET 2008
I was looking into the code, how the velocities are generated in
grompp, once the option genvel is used in the .mdp file.
I don't understand why the number of degrees of freedom which are
used to calculate the scaling factor for the random velocities is 3N
and not 3N-Nc ( Nc= Number of constraitns; N=Number of atoms).
is there some special reason?
Tank you in advance for your help
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