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Dear all, I'm trying to reproduce the following paper, but using Quantum Espresso instead of CASTEP: DFT Calculations of the Structural, Electronic, Optical and ... Unfortunately, I couldn't...
04 December 2021 7,242 8 View
I am performing calculations using Quantum Espresso to view the charge density differences in the gas-surface adsorption structures. I could see no missing atoms after optimizing in BURAI. But...
03 December 2021 9,281 3 View
While doing autodock for my moleucle which contains a bromine atom, after completing the docking process, while i am analysing the output poses, always the bromine atom is out of the moleule with...
03 December 2021 5,382 13 View
Hello there, I have a couple of Protein-Protein complexes; an output of a docking procedure, I want to assess the Electrostatic potential and Van der wall energy of those complexes. So is there...
03 December 2021 6,374 4 View
I've heard of Schrodinger and discovery studio. Is there any other software?
03 December 2021 7,237 4 View
I am not trained in psychology. While reading the classic When prophecy fails I encountered a series of passages in which the authors show that there exist certain mechanisms by which people can...
03 December 2021 9,014 0 View
Hello, In our current study on calcium silica-phosphate composite (CSPC), Ca6Na3(PO4)5 was among the crystalline phases found after XRD analysis of our mixtures. Unfortunately, this phase...
02 December 2021 8,701 1 View
What i know normally in corrosion inhibition using organic base inhibitors, the organic molecules uses there hetero atom to transfer electrons to the vacant d orbital of the metal, but in case of...
01 December 2021 5,232 3 View
Since I am trying to dock a larger ligand in Autodock whenever I am running the autodock, in the log file there is a an error saying that number of atoms in my ligand exeed the default maximum...
01 December 2021 6,766 3 View
Hi everyone! I initially get some crystals of my protein with the space group P 21 21 21 and a decent resolution (2.4 Angstrom). With this dataset MR didn't reach a proper solution. Changing the...
24 November 2021 8,352 5 View
Dear all researchers, How can I construct exact same coordination of atom box in the CNT data file which is developed by VMD? lattice_box = (80.5*80.5*161) angstrom Chirality(n,m) =...
23 November 2021 8,335 1 View
Good day fellow researchers. I am currently investigating the following gel casting system: Solvent: distilled water (pH = 7.06) Monomer: MAM Cross linker: MBAM Initiator: APS Catalyst: TEMED I...
21 November 2021 5,593 0 View
Anyone care to colaborate: C21H30O2 aka cannabidiol (CBD). Wondering dissolving lithium in hydrochloric acid (LiCl) solution mixed with CBD/ethanol/electrolysis will the lithium take the hydrogens...
18 November 2021 5,658 7 View
Here is my format for the input: %chk=file.chk %mem=5GB %nprocshared=32 # scf(conver=6) freq(noraman) b3lyp/genecp iop(5/13=1) Title Card Required -1 2 xyz coordinates... S P F C H O...
16 November 2021 7,055 5 View
Solubility of nickel and electroactive atoms within grain boundaries and within grains? What methods can be used to determine the resistivity, mobility and lifetime of charge carriers in...
16 November 2021 6,114 3 View
Please is there a stepwise guide on how to add Collision velocity to an atom in Molecular dynamic simulations? I have the POSCAR file for the atom but I need to energize an atom to see if it will...
14 November 2021 9,781 2 View
The main problem I always encounter with external packages or internal commands is that bonds that pass through the boundary of the simulation cell, or atoms that exist exactly at the wall of the...
13 November 2021 6,670 3 View
I have used the linear responce method to calculate Hubbard's U in VASP as indicated by VASP tutorals in their website. I give the...
09 November 2021 603 8 View
Hi, I'm simulating a box with water and Li+ and Cl- ions and I'm trying to calculate the hydrogen bonds formed by the Cl- anion and the water molecules using the gmx hbond. The command I was using...
08 November 2021 5,659 3 View
I want to calculate CH-pi, H bonds, and other kinds of interactions separately in a crystal structure using QTAIM analysis. Is there any guide for doing this? what parameter should be...
04 November 2021 7,594 3 View
Please I have solved that issue but I have another problem. I doped a supercell and after performing spin-polarized calculations the spin-up bands show a metallic structure whereas the spin-down...
02 November 2021 787 9 View
In the the following paper, they mention the use of methanol in the Kirkwood-Buff forcefield Computational Calorimetry of PNIPAM Cononsolvency in Water/M... However, when I go to the article...
01 November 2021 6,765 3 View
Group-IV elements doping in III-V behaves amphoteric: n-type if the dopants occupy the group-III sites and p-type if they occupy the group-V sites, which is not hard to understand. My question is...
31 October 2021 490 3 View
For a catalytic process, I need to synthesize very homogeneous ZnO nanorods, no more than 100 nm in length. Could anyone suggest some effective method? Until now, the synthesis has been carried...
28 October 2021 8,334 8 View