Using the MD simulations to optimize clusters of iron i observed that the curve rij =f(N) where N is the number of atoms in a cluster oscillate.
Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...
03 March 2021 9,989 2 View
I looking for ferro calcium production process
03 March 2021 1,755 4 View
(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...
02 March 2021 3,309 2 View
I have always been interested in geology and wondered about how unique structures of materials behave in different circumstances. I stumbled upon Olivine, the magnesium iron silicate, and heard...
28 February 2021 7,330 4 View
During performing CV of a GCE or modified GCE, we rise the potential in the first half of the cycle and reduce it in reverse half. During the first half, what is the nature of charge on GCE or...
25 February 2021 7,994 3 View
during MD simulation, the atoms are not moving as per required. The problem (as per my observation) lies in energy minimization technique. upon application of tensile strain in x or y direction,...
22 February 2021 380 5 View
MAGNETISMIC GRAVITY What is magnetism? Something magnetic has a + and - charge. If 2 + or - are pushed if + and - are pulled. But what is the main reason for this? Why does magnetism have a pull...
21 February 2021 9,538 3 View
Additional questions are: What are the encapsulating atoms? How difficult was the process and what rates were achieved? What factors most seriously affect the economics?
20 February 2021 3,134 5 View
For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...
20 February 2021 4,332 4 View
I have a protein-ligand docking project. The ligand contains boron atoms that are not detected by Autodock software. To solve this problem, it is necessary to introduce the boron atom to...
19 February 2021 1,236 1 View