标题: 平衡模拟出现LINCS WARNING [打印本页] 作者Author: wanzongliang 时间: 2024-2-22 14:27 标题: 平衡模拟出现LINCS WARNING 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