What is the difference between computational chemistry and cheminformatics? Are they related? submitted by /u/Zealousideal_Ad_4987 [link] [comments]

How to do partial charge calculation of a molecules by writing program by python or perl? Is there any source or book to help me? I want to use that materials for MD simulation. submitted by /u/Valuable_Albatross39 [link] [comments]

Just out of curiosity, why is the string "GradGradGrad..." used to delimit the output from the Berny optimization procedure in calculations performed using Gaussian? Does the string have any meaning or is it just a jumble of nonsense? submitted by /u/Mobius_Richard [link] [comments]

I am a newbie using VASP, currently I am trying to calculate the formation energy per atom and pre bandgap using dft with VSAP. I wrote script for calculating the bandgap from import read from ase.calculators.vasp import Vasp from ase.optimize import BFGS import numpy as np import os os.environ['VASP_PP_PATH'] = '/scratch' # Load the structure from a CIF file structure = read(…

Hi everyone. I am trying to build a crystal lattice from the unit cell information, given here in https://www.ccdc.cam.ac.uk/structures/search?id=doi:10.5517/ccvfcxj&sid=DataCite Is there any program or tools available which can do that? For more info, I just want to build like a box which incorporate the unit cell information for running further molecular dynamics simulation. Thanks. &…

I am working on some DFT calculations using orca and avagadro. I build just H-F in avagadro. Then made an input file using the following code in the preview of advanced parameters: ! Largeprint B3LYP OPT cc-pvdz def2/J tight SCF %output print[p_mos] true end Then there is the xyz coordinates. When I generate this as a .inp file I go to terminal and type orca filname.inp > filename.out T…