Esteban Vöhringer wrote:
Hi,
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?
because the constraints are not taking into account during vel.
generation. before the first MD step the constraints are applied and the
temperature is approximately correct.
Tank you in advance for your help
Esteban
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