Contact experts in Molecular Dynamics Simulation to get answers
2,215 views 3,179 posts
Questions related to Molecular Dynamics Simulation
Hello, Anyone can suggest me how to make the force field for small cationic system.
03 November 2023 3,552 2 View
I used a python code to extract Lindemann index from dump files. But the problem is the code works fine with dump files with little amount of data and atoms. When I use large files if shows...
02 November 2023 3,976 1 View
8 billion + population on this planet need guidance on the above three key factors from best brains associated with research activity across various discipline.
01 November 2023 1,843 12 View
I am using the ccdc files as input
31 October 2023 7,634 1 View
Since Einstein proposed the fundamental shiftbin thinking, that time and space are interwoven, people began to doubt time's fundamental it. Althoughtbitbis still ladenly agreed to be...
28 October 2023 2,880 72 View
In the ongoing project focusing on the design of a Prosthetic Heart and Venous Valve, our objective is to enhance the optimization of the materials used. Our focus is to prioritize materials with...
27 October 2023 9,349 2 View
Hi All, I encountered a strange problem these days with DFT using Gaussian16 package. I optimized the molecule geometry and asked the computer to do a frequency calculation. The optimization...
24 October 2023 2,874 5 View
I have been using PySCF to obtain the two-particle density matrix from a ccsd(t) calculation. However, the calculation is not so memory efficient. But, one can obtain, store ,and manipulate the...
24 October 2023 2,543 0 View
How big is the difference between what is written in many AI papers and its real code?
23 October 2023 1,018 1 View
I am docking small peptides up to 6 AA chain long. After so many month of trying to find a successful peptide-protein docker, i finally found Swisssdock but now the challenge is how to analyse the...
21 October 2023 2,526 2 View
By classical quantum mechanics we mean original QM of N. Bohr Hydrogen atom before Schrodinger equation and Bohr/Copenhagen superposition interpretation. We assume that classical quantum mechanics...
19 October 2023 8,221 7 View
Hi, I need to generate slate koster files for interaction of Bi2MoO6 with C,O and Cu. Which software can be used for the generation of SK files? Can we use material studio for its generation? how...
19 October 2023 2,949 0 View
Τhe loss of momentum correlations after position estination disturbs the correlations between the complex values, i.e momentum is not deterministically known or via probability density of...
14 October 2023 1,067 2 View
air holes in the crystal fibers
14 October 2023 2,671 2 View
hexagonal lattice and the square lattice
14 October 2023 8,910 1 View
Hi, all I am new to umbrella sampling, I have the done simulation of 2 gold nanoparticles coated with ligand and interaction with 2 different groups: Case 1: with atp Case 2: water But my PMF...
13 October 2023 4,629 0 View
Do greenhouses gases absorb long wave radiation and trap heat in the atmosphere and greenhouse gas absorb infrared radiation and re radiate it?
08 October 2023 3,901 0 View
While using charmm-gui, there seems to be some error which i have no answer
06 October 2023 9,692 2 View
will LanL2DZ will be Good option..?
05 October 2023 979 3 View
Distortions of reality are thought to be driving force in model creation in science Relativity Time is not fundamental, spacetime is Linear ordering of events instead of force altering non-event,...
04 October 2023 9,664 0 View
hr
29 September 2023 7,630 3 View
I need the CIF file of Na2CO3 having space group C2/m with cell parameters (a=9.0107, b=5.2443, c=6.3053, alpha=90, beta=97.3490 and gamma=90) and cell volume of 295.50. This file is present in...
27 September 2023 8,065 1 View
LAMMPS WARNING: Bond/angle/dihedral extent > half of periodic box length. How to rectify it?
26 September 2023 9,292 1 View
Hello everyone, I am currently facing an issue while attempting to perform MMPBSA calculations. I encounter the following error message: "ModuleNotFoundError: No module named...
22 September 2023 3,130 0 View