平衡模拟出现LINCS WARNING

wanzongliang

对体系进行平衡模拟时未进行能量最小化直接跑的平衡，平衡模拟一共300ns，在刚开始模拟出现如下警告：
Step 15, time 0.015 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.000102, max 0.001573 (between atoms 503 and 440)
bonds that rotated more than 30 degrees:
atom 1 atom 2  angle  previous, current, constraint length
    501    440   30.0    0.1090   0.1090      0.1090


Step 16, time 0.016 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.000117, max 0.001739 (between atoms 503 and 440)
bonds that rotated more than 30 degrees:
atom 1 atom 2  angle  previous, current, constraint length
    501    440   31.8    0.1090   0.1090      0.1090


Step 25, time 0.025 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.000044, max 0.000700 (between atoms 503 and 440)
bonds that rotated more than 30 degrees:
atom 1 atom 2  angle  previous, current, constraint length


Step 26, time 0.026 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.000072, max 0.001221 (between atoms 503 and 440)
bonds that rotated more than 30 degrees:
atom 1 atom 2  angle  previous, current, constraint length
    501    440   31.2    0.1090   0.1090      0.1090


Step 27, time 0.027 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.000052, max 0.000896 (between atoms 503 and 440)
bonds that rotated more than 30 degrees:
atom 1 atom 2  angle  previous, current, constraint length
    501    440   30.5    0.1090   0.1090      0.1090
step 25807000, will finish Sat Feb 24 13:48:41 202413:57:26

后续模拟依然可以正常进行并且不会报错了，请问各位老师这种情况下我需要杀掉跑一下能量最小化还是可以不用管直接跑完平衡？

sobereva

后续如果跑的结果没问题就不用管

wanzongliang

sobereva 发表于 2024-2-22 22:43
后续如果跑的结果没问题就不用管

好的谢谢老师