标题: grompp时候em.mdp出现note？ [打印本页] 作者Author: 努力向上的boy 时间: 2020-8-31 16:45 标题: grompp时候em.mdp出现note？ note1：em.mdp did not specify a value for the .mdp option "cutoff-scheme". Probably it was first intended for use with GROMACS before 4.6. In 4.6, the Verlet scheme was introduced, but the group scheme was still the default. The default is now the Verlet scheme, so you will observe different behaviour.
note2：With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note that with the Verlet scheme, nstlist has no effect on the accuracy of your simulation.