Jian Hui Lan

3 Questions 8 Answers 0 Followers

Questions related from Jian Hui Lan

Could anyone help me to determine the structure of this molecule?

Dear all, I need to determine the structure of the following molecule, see the addached file, could anyone help me? Thanks very much!!!

23 June 2020 9,237 1 View

Why does water dissociate in AIMD simulation?

I am trying to simulate water by using AIMD simulation with VASP. The LDA is used and about 70 water molecules are placed in a box. The following parameters are my setting in INCAR. However, the...

25 November 2015 5,152 6 View

Can someone help me with an error with ab initio md with vasp ?

Dear everyone, I have performed some AIMD simulation with vasp recently, but found that several initial structures always converge to very unreasonable structures. The detailed systems I modeled...

06 February 2015 2,005 4 View