Algorithm 1 Velocity Verlet loop with ABF is the assignment operator. [Pg.144]

Optimal sampling. As was pointed out earlier, the error in the derivative of A is proportional to ak j Jnk(N). The optimal sampling is therefore obtained when ak/ Jnk(N) is constant as a function of k. In regions where ak is large, additional sample points should be added to compensate. This is often a small effect but in some special cases is worth considering. In order to obtain the optimal sampling, the potential energy should be corrected as [Pg.144]

In this routine, the derivative of the free energy is calculated and the biasing force is added to [Pg.145]

Partition of forces. Going back to (4.33), we can derive a different equation [Pg.147]

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