Some Simulation Software

Document created by Hubert Valencia on Jun 20, 2018Last modified by Hubert Valencia on Jun 21, 2018
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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)

ABINITGPLYY2018-04 v8.8F03PW DFT, GWeasy to contribute & complete
CASTEPCOM1N1N22018-04 v18.1F03PW DFTincluded in Material Studio
CP2KGPLYY2018-06 v6.1F03/CUDAGAPW DFT, SE, FFQM/MM possible

DL_POLY_C

DL_POLY_4

BSD

COM

Y

N3

Y

N3

2017-03 v1.10

2016-03 v4.08

F90

F90

MM FF

MM FF

popular MD package

GAMESS(UK)

GAMESS(US)

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

GAUSSIANCOM5NN62018-03 16-B01

C F CUDA

HF, DFT, SE, FFwildly used and complete
GROMACSLGPLYY2018-06 2018-2

C C++ GPU

MM FFvery fast parallel code
GULPSITEY3Y32018-01 v5.0F900~3D MM FFfast and periodic
MPQCLGPLYY2006-03 v2.3.1C++ C FHF DFTmassively parallel & available
NAMDSITEY3Y32016-12 v2.12C++ CUDAMM FFfast MD
OPENMXGPLYY2016-04 v3.8CpAO DFTvery complete package
Q-ESPRESSOGPLYY2017-12 v6.2.1F95PW DFTpseudo-potential database
SIESTAGPLYY2017-07 v4.0.1F95pAO DFTorder-N
TINKERSITEY7Y72018-02 v8.4F95 CUDAMM FFa reference in FF
VASPCOMNY82017-04 v5.4.4F90 CUDAPW DFT, GWvery 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.

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