标题: could you introduce me force fields for transition metals? [打印本页] 作者Author: srwjp001 时间: 2021-8-23 17:32 标题: could you introduce me force fields for transition metals? could you introduce me force fields for transition metals?
My supervisor have an intrest to coodination chemsitry study.
作者Author: sobereva 时间: 2021-8-24 11:58
Due to the complexity of the transition metal complexes, very few force fields were proposed exclusively for transition metal complexes. Although MOMEC forcefield (Inorg. Chem., 31, 2638 (1992)) and ESFF (Extensible and Systematic Force Field, see JACS, 118, 7578 (1996) and JCC, 24, 1059 (2003)) supports this kind of system, they are never popular and not supported by mainstream molecular modeling codes.
Usually you need to build forcefield for your complex yourself. 作者Author: srwjp001 时间: 2021-8-24 13:28
sobereva 发表于 2021-8-24 11:58
Due to the complexity of the transition metal complexes, very few force fields were proposed exclusi ...
Thank you dear Sob Sir. You mentioned UFF.ff at your course, is that suitable for coodination study?
That's too complex. I'm waiting for you advanced GMX course!!!作者Author: sobereva 时间: 2021-8-25 09:08
不要用“UFF.ff”描述，名词不要随便自己发明