标题: MS计算含硼化合物的晶体结构出错 [打印本页] 作者Author: wuyiyyyy 时间: 2019-7-16 10:56 标题: MS计算含硼化合物的晶体结构出错 目前使用MS的polymorph模块在compass力场下计算一些有机小分子的晶体结构。以前没有碰到过含硼的材料，这次计算之后直接出错。出错的报告
Unable to calculate the ForcefieldType for particle 'B1'
The typing engine has been unable to assign a forcefield type.
No typing rules found that match (except the wildcard '?').
The typing engine has failed to calculate a forcefield type for 1 particle.
Try using a different forcefield or assign types manually (and remember to turn off the automatic calculation of forcefield types)