grompp时候em.mdp出现note？

努力向上的boy · 发表于 Post on 2020-8-31 16:45:12

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.

请问老师这个对模拟有影响吗？

sobereva · 发表于 Post on 2020-8-31 17:28:16

1 上传mdp，说清楚当前GROMACS版本
2 不用管

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[GROMACS] grompp时候em.mdp出现note？

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