Sara Ahmadi

4 Questions 6 Answers 0 Followers

Questions related from Sara Ahmadi

how is the resolution of Gromacs?

I have a question regarding Gromacs. I want to know whether Gromacs can calculate the interaction of each OH group of the sugar rings separately in bilayer or it just shows the number of whole HB...

27 August 2021 8,152 2 View

How many and which spin multiplicities we should choose for optimization the adsorption of O2 gas with metal complexes?

I want to optimize the interaction between the the O2 molecule and a metal nanocluster, but I need to know which multiplicities I should choose?

26 November 2020 904 2 View

How can I optimize a crystal structure?

I want to optimize a crystal structure that contains a mercury atom with six-coordinated (according to the cif file) but in one monomer of this structure only 3 atoms connected to Hg, I have...

08 July 2020 9,676 3 View

Can we do DFT calculation for complex with two molecules and 285 atoms?

I am doing a DFT calculation in Gaussian for a complex which consist of two molecules and 284 atoms, I tried different method and basis set but I received the following error each time. can anyone...

16 April 2017 6,368 15 View