标题: 求助：在运行npt.tpr时出现的问题 [打印本页] 作者Author: TOPGAO 时间: 2021-3-9 21:10 标题: 求助：在运行npt.tpr时出现的问题 在运行npt.tpr出现以下报错：Step 2810, time 5.62 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.000003, max 0.000045 (between atoms 1401 and 1403)
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
1392 1393 31.5 0.1080 0.1080 0.1080
step 2815: One or more water molecules can not be settled.
Check for bad contacts and/or reduce the timestep if appropriate.
Wrote pdb files with previous and current coordinates
这样的问题该如何解决，感谢！
附上我的npt.mdp 作者Author: sobereva 时间: 2021-3-10 04:56 (, 下载次数 Times of downloads: 19)