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).
Software (and link) | License | Free | Source dev | Release date version | Language | Theory (main function) | one interest (subjective) |
---|---|---|---|---|---|---|---|
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 |
BSD COM | Y N3 | Y N3 | 2017-03 v1.10 2016-03 v4.08 | F90 F90 | MM FF MM FF | popular MD package | |
COM SITE | N1 Y4 | N1 Y4 | 2010-01 v7.0 2018-02 18R1 | C F C F | HF, DFT, SE, GW HF, DFT, SE | QM/MM w/ CHARMM QM/MM w/ TINKER | |
GAUSSIAN | COM5 | N | N6 | 2018-03 16-B01 | C F CUDA | HF, DFT, SE, FF | wildly used and complete |
GROMACS | LGPL | Y | Y | 2018-06 2018-2 | 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...
Glossary:
Licenses:
COM - commercial
SITE - on-site license
GPL - general public license
LGPL - lesser GPL
BSD - Berkley software distribution (2-clause)
Language:
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
Theory:
PW: plane-wave basis
pAO: pseudo atomic orbitals basis
MD: molecular dynamics
HF: Hartree Fock
DFT: density functional theory
GW: Green's function
SE: semi-empiric
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.