could you introduce me force fields for transition metals?

srwjp001 · 发表于 Post on 2021-8-23 17:32:11

could you introduce me force fields for transition metals?
My supervisor have an intrest to coodination chemsitry study.

sobereva · 发表于 Post on 2021-8-24 11:58:07

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.

srwjp001 · 发表于 Post on 2021-8-24 13:28:04

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!!!

sobereva · 发表于 Post on 2021-8-25 09:08:13

不要用“UFF.ff”描述，名词不要随便自己发明

UFF是否能凑合用实际跑一下看看便知，没法保证合理性

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[GROMACS] could you introduce me force fields for transition metals?