Dear members of ACS community,
I though it would be nice if theoretical chemists could share a compilation of some interesting simulation software.
This is why I propose this - admittedly quite small - list of some of the codes I have been using or that I have worked with.
Please feel free to expand or correct this document and/or to provide some new information*.
Following is a summary, that will be completed and improved at a later date (it surely contain some mistakes and should be considered as nothing more than a draft for now).
|ABINIT||GPL||Y||Y||2018-04 v8.8||F03||PW DFT, GW||easy to contribute & complete|
|CASTEP||COM1||N1||N2||2018-04 v18.1||F03||PW DFT||included in Material Studio|
|CP2K||GPL||Y||Y||2018-06 v6.1||F03/CUDA||GAPW DFT, SE, FF||QM/MM possible|
|popular MD package|
HF, DFT, SE, GW
HF, DFT, SE
QM/MM w/ CHARMM
QM/MM w/ TINKER
C F CUDA
|HF, DFT, SE, FF||wildly used and complete|
C C++ GPU
|MM FF||very fast parallel code|
|GULP||SITE||Y3||Y3||2018-01 v5.0||F90||0~3D MM FF||fast and periodic|
|MPQC||LGPL||Y||Y||2006-03 v2.3.1||C++ C F||HF DFT||massively parallel & available|
|NAMD||SITE||Y3||Y3||2016-12 v2.12||C++ CUDA||MM FF||fast MD|
|OPENMX||GPL||Y||Y||2016-04 v3.8||C||pAO DFT||very complete package|
|Q-ESPRESSO||GPL||Y||Y||2017-12 v6.2.1||F95||PW DFT||pseudo-potential database|
|SIESTA||GPL||Y||Y||2017-07 v4.0.1||F95||pAO DFT||order-N|
|TINKER||SITE||Y7||Y7||2018-02 v8.4||F95 CUDA||MM FF||a reference in FF|
|VASP||COM||N||Y8||2017-04 v5.4.4||F90 CUDA||PW DFT, GW||very fast and reliable9|
1There is an academic free program in UK.
2Source cannot be accessed outside Europe except for some very specific collaboration (source: private communication).
3Free for academic use only.
4Free for academic and industrial use after email-registration.
5Gaussian have been known in the past to enforce a severe licensing.
6Source available under paid license.
7Free for non-commercial use.
8Distributed as source.
9I have been using this code daily since 2002 so I might be a little partial...
COM - commercial
SITE - on-site license
GPL - general public license
LGPL - lesser GPL
BSD - Berkley software distribution (2-clause)
F03 - FORTRAN 2003 language
F90 - FORTRAN 90 language (sometimes incorrectly used for F95)
F95 - FORTRAN 95 language
F - FORTRAN language (usually a mix with 77 and 90 version)
C - C language
C++ - C++ language
CUDA - NVIDIA GPGPU language
openCL - AMD GPGPU language
GPU - both CUDA and openCL
PW: plane-wave basis
pAO: pseudo atomic orbitals basis
MD: molecular dynamics
HF: Hartree Fock
GW: Green's function
MM: molecular mechanics
FF: classical force field
QM/MM: quantum mechanics / molecular mechanics
I hope you will find this content interesting and I will propose soon the same kind of information concerning visualization software.
-- Hubert OKADOME VALENCIA
* I especially like to know about local, often very specialized, codes for which development is unfortunately quite often confidential and limited to one university. This codes are often shared within a group or two, while there would be a great interest into making them wild-known.