selimsami

Postdoc @THGLab at @ UC Berkeley, previously: @marrink-lab @ University of Groningen

Berkeley

Pinned Repositories

xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran604 34 518149
martini_sour
Setup and run titratable Martini simulations
Language:Python1 3 120
martini_sour_examples
Examples corresponding to marrink-lab/martini_sour
Language:Shell1 4 00
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Language:Python322 36 91093
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Language:C++1.5k 83 2.8k531
dftd4
A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Language:Fortran0 0 00
hesmatch
Vibrational mode/frequency matching for QM&MM Hessians
Language:Python1 1 00
qforce
Language:Python57 3 4713
qforce_examples
Language:Python2 1 22

selimsami's Repositories

selimsami/qforce
Language:Python57 3 4713
selimsami/qforce_examples
Language:Python2 1 22
selimsami/hesmatch
Vibrational mode/frequency matching for QM&MM Hessians
Language:Python1 1 00
selimsami/dftd4
A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Language:Fortran0 0 00