Ni纳米团簇放在载体表面，用forcite中的compass力场进行结构优化报错

yzy1995123

我建了个Ni的纳米团簇，放在了载体表面，想用forcite中的compass力场进行结构优化，结果报错了，报错结果如下，请问各位老师是什么问题，谢谢！Unable to calculate the ForcefieldType for particle 'Ni0'
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 9 particles.
Try using a different forcefield or assign types manually (and remember to turn off the automatic calculation of forcefield types).
Unable to calculate energy and gradients.
Geometry optimization finished with an error condition.

卡开发发

力场自动分配的时候，有些原子间的连接类型没办法被判断。金属簇在这种无机载体上的，以我个人经验来说，COMPASS默认参数不见得能处理很好，这点建议慎重考虑；另外涉及到成键断键问题传统力场也解决不了。

sobereva

力场不支持
这种情况应当用DFT优化