标题: starting structure for MD run [打印本页] 作者Author: moiumuio 时间: 2025-10-14 13:26 标题: starting structure for MD run Hi everyone,
I am just starting to learn Molecular Dynamics. My task is to run an MD job of a polymer chain to simulate the self-healing property. I would like to know if the starting polymer for the structure construction needs to be optimised first?
Thank you for your answer 作者Author: 牧生 时间: 2025-10-14 21:54 本帖最后由 牧生 于 2025-10-14 21:58 编辑
The polymer you establish through this tool is reasonable, so there is no need to optimize the polymer again. 作者Author: sobereva 时间: 2025-10-15 21:08
If there is no close contact between any atoms in your initial structure, then optimization (minimization) is not absolutely needed before MD.作者Author: moiumuio 时间: 2025-10-16 16:30