标题: 请教周期退火是否需要多次预平衡 [打印本页] 作者Author: 王涛 时间: 2026-3-14 10:46 标题: 请教周期退火是否需要多次预平衡 我是参考一篇文献的方法步骤《Simulated Annealing Molecular Dynamics and Ligand–Receptor Contacts Analysis for Pharmacophore Modeling》
文章里面的步骤原文为：
the temperature of the system was raised linearly in the heating phase from 0 to 310 K over 620,000 steps via a time step of 0.0005 ps. Subsequently, the system was equilibrated over 1 ns. This was followed by 100 cycles of SAMD (60 ps/cycle). Each SAMD cycle included a heating phase to 1200 K over 8 ps, maintenance of the temperature at 1200 K over 12 ps, then cooling to 0 K over 40 ps.
我理解的操作流程为：
系统从0K升到310K，然后在310K平衡1ns。平衡结束就开始模拟退火循环，从310K升到1200K，然后1200K保持12ps，再用40ps从1200K降低到0K。
我想请教的问题是：
当第一次循环在0K结束时，开始第二次循环时，还需不需要在310K平衡1ns呢？还是直接从0K升到1200K呢？