Tour
About Us
Meta
Loading…
current community
Stack Exchange
chat
Meta Stack Exchange
your communities
Sign up
or
log in
to customize your list.
more stack exchange communities
company blog
Log in
Stack Exchange
All Sites
Top Users
Digests
Abd-Elazeem Mohamed
top
accounts
reputation
activity
subscriptions
Top Questions
8
votes
How to read data from an input and form two-electrons integral?
python
hartree-fock
pyscf
integrals
fcidump
asked Dec 5, 2021 at 11:58
mattermodeling.stackexchange.com
8
votes
Parameterize a complex that contains Transition metal (Build Force Field)?
molecular-dynamics
forcefields
qmmm
asked Feb 17, 2022 at 12:27
mattermodeling.stackexchange.com
8
votes
Duplicate structure in PDB format?
molecular-dynamics
molecular-modeling
software-recommendations
one-topic-per-answer
visualization-software
asked Apr 24 at 18:46
mattermodeling.stackexchange.com
6
votes
Parameterising a Lennard-Jones interaction: Which atoms should I scan to build potential energy surface?
molecular-dynamics
computational-chemistry
interatomic-potentials
potential-energy-surface
asked Apr 11, 2022 at 12:00
mattermodeling.stackexchange.com
6
votes
How to compute the overlap matrix in Python
python
hartree-fock
pyscf
integrals
fcidump
asked Dec 18, 2021 at 15:14
mattermodeling.stackexchange.com
6
votes
How to add a bond between two atoms in VMD?
visualization-software
vmd
asked Jan 14, 2022 at 18:46
mattermodeling.stackexchange.com
Top Answers
10
Where to find DNA structural atomic coordinates?
mattermodeling.stackexchange.com
10
Molecular dynamics frame distorted by VMD?
mattermodeling.stackexchange.com
9
Is it reasonable to calculate TDDFT excitation energies at a geometry optimized with a different method?
mattermodeling.stackexchange.com
7
How to visualize protein-ligand complex MD run using VMD
mattermodeling.stackexchange.com
5
Geometrical Optimization not converging for a double perovskite quantum dot, using Gaussian
mattermodeling.stackexchange.com
5
How to assign UV-vis maximum absorption wavelength theoretically by using td-DFT?
mattermodeling.stackexchange.com
Stack Exchange works best with JavaScript enabled