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Fundamental to MD calculations is the calculation time-step. An appropriate value for the simulation should be specified in the parameters file in the following way.

     md_delta_t  = 2 fs

Any valid unit of time can be used when specifying the time-step. The number of time-steps to perform is specified with e.g.

     md_num_iter = 500

David Quigley 2005-05-10