AMS常见问题及解决方式[目录]
KF Browser无法查看超过1000原子以上的原子电荷
分子动力学的重启restart
如何合并两次分子动力学轨迹
修改AMSJobs首页路径
晶体、分子结构优化不收敛
打开AMSjobs提示：TIMEOUT: scmd did not respond to information request
故障：..\hydra\pm\pmiserv_cb.c (863):connection to proxy 0 at host
PLAMS中如何设置region
分子动力学中固定键长、键角的Shake用法
warning:total system time is high compared to cup time
Could nit connect to scmd:failed to read port number from /tmp/*.txt
并行计算的效率与核心数
国内用户安装pandas
Package的安装
shell命令从优化结构的作业文件导出优化后的结构
UFFTYPER: Warning: hybridization set to SP3 for atom...
报错
*.logfile报错：ERROR: Potential energy surface requires at least one scanning coordinate.
*.logfile报错：ValueError:Sanitization error: Can't kekulize mol, Unkekulized atoms: