Program library for molecular dynamics, monte carlo, etc. | CCP5 Computer Simulations of Condensed Phases

CCP5 Program Library

CCP5 maintains a large collection of simulation and program codes for download. The programs are provided on condition that applicants do not exploit the programs for commercial purposes e.g. for resale or distribution as part or whole of a commercial product.

Computer Simulation of Liquids (Oxford 1987)

Readers should also note that we are authorised to supply the example programs originally published in the book Computer Simulation of Liquids, by M.P. Allen and D.J. Tildesley (Clarendon Press, Oxford 1987). These are supplied in the same manner as the resident CCP5 programs. We are grateful to Mike Allen and Dominic Tildesley for their permission.

Computer simulation of Liquid (2nd Editions, 2017)
The latest edition of the book has now published. To assess the accompanying program examples (Fortran 2003/08 and Phyton) pleas click here.

We should also like to remind readers of this page that we would welcome further contributions to the Program Library. The Library exists to provide support for the research efforts of everyone active in computer simulation and to this end we are always pleased to extend the range of software available. If any of our readers have any programs they would like to make available, please would they contact Dr. John Purton.

Library Contents

Program Codes	Authors	Features (key)
ADMIXT	W. Smith	MD LJA MIX LF TH *MSD* *RDF*
CARLOS1	B. Jonsson & S. Romano	MC VS AQ TH
CARLOS2	B. Jonsson & S. Romano	MC VS AQ TH
CARLAN	B. Jonsson & S. Romano	DA (structure analysis for CARLOS)
CURDEN	W. Smith	DA (Current density correlation)
DENCOR	W. Smith	DA (Density correlation)
moliq-DYNAMO	D. Fincham	MD LJS BHM LF QF TH *MSD* *RDF*
shell-DYNAMO	D. Fincham	MD LJS BHM SHELL LF QF TH *MSD* *RDF*
HLJ1	D. M. Heyes	MD LJA LF *TH MSD RDF*
HLJ2	D. M. Heyes	MD LJA LF *TH MSD RDF VACF*
HLJ3	D. M. Heyes	MD LJA *LF LC* *TH MSD RDF*
HLJ4	D. M. Heyes	MD LJA *LF CP CT* *TH MSD RDF*
HLJ5	D. M. Heyes	MD LJA *LF SF* *TH MSD RDF*
HLJ6	D. M. Heyes	MD LJA TA *TH MSD RDF*
HMDIAT3	S.M. Thompson	MD LJD G5 Q4 *TH MSD QC*
HMDIAT4	S.M. Thompson	MD LJD G5 Q4 *TH MSD QC*
HMDIAT5	S.M. Thompson	MD LJD G5 Q4 *TH MSD QC*
HSTOCH	S.M. Thompson	MD SD VS BA *LF CA* TH
MCN	N. Corbin	MC LJA TH
MCLSU	C.P. Williams and S. Gupta	MC LJA TH
MCMOLDYN	A. Laaksonen	MD MC LJS FC AQ *LF QF G5 QS* *TH RDF*
MCRPM	D. M. Heyes	MC RPE *TH RDF*
MDATOM	S.M. Thompson	MD LJA G5 *TH RDF MSD QC*
MDATOM	D. Fincham	MD LJA LF *TH RDF MSD*
MDCSPC4	W. Smith	PRMD BHM FC *G4 G5* *TH STF RDF*
MDDIAT	D. Fincham	MD LJD *LF CA* *TH MSD*
MDDIATQ	D. Fincham	MD LJD PQ *LF CA* *TH MSD*
MDIONS ver 1	D. Fincham and N. Anastasiou	MD BHM LF *TH MSD RDF STF*
MDIONS ver 2	D. Fincham and N. Anastasiou	MD BHM LF *TH MSD RDF STF*
MDLIN	S.M. Thompson	MD LJL *G5 Q4* *TH MSD QC*
MDLINQ	S.M. Thompson	MD LJL PQ *G5 Q4* *TH MSD QC*
MD3DLJ_C	M. Bargiel, W. Dzwinel, J. Kitowski and J. Moscinski	MD LJA MIX *LF LC* *TH MSD RTF*
MDMANY	D. Fincham and W. Smith	MD LJS FC *LF QF* TH
MDMIXT	W. Smith	MD LJS MIX *LF QF* TH
MDMPOL	W. Smith and D. Fincham	MD LJS FC MIX *LF QF* TH
MDNACL	W. Smith	MD BHM LF *TH MSD RDF*
MDPOLY	S.M. Thompson	MD LJS *G5 Q4* *TH MSD QC*
MDMEGA	W. Smith	MD LJA DD *input*
MDMULP	W. Smith	MD LJS PD PQ MIX *LF QF* TH
MDSGWP	W. Smith and K. Singer	MD LJA SGWP LF *TH VACF RDF QC*
MDTETRA	S.M. Thompson	MD LJT *G5 Q4* *TH MSD QC*
MDZOID	W. Smith	MD GAU *LF QF* *TH MSD RDF VACF*
MOLDY	K. Refson	MD PRMD BHM MIX GEN *BE CP* *RDF* more info.
NAMELIST	K. Refson	UT Namelist emulation
NSCP3D	M. Bargiel and J. Moscinski	UT Hard Sphere packing
PIMCLJ1	K. Singers and W. Smith	PIMC MC LJA *TH RDF QC*
PIMCLJ2	K. Singers and W. Smith	PIMC MC LJA *TH RDF QC*
OXON	K. Singers and W. Smith	TB BO
SCN	N. Corbin	MC LJA *TH RFD*
SFMK1	A.P. Lyubartsev	MC-SCF info.
SFMK2	A.P. Lyubartsev	MC-SCF info.
SLS_PRO	A. Raine	MD (proteins) LFTH RFDreadme
SOTON_PAR1	M.R.S. Pinches	MD LJA LC TH worker file info.
SOTON_PAR2	M.R.S. Pinches	MD LJA LC TH worker file info.
SPINNER1.0	Mark de Vries	MC (spin systems in 1,2,3-D) info.
SURF	D.M. Heyes	MD BHM TF 2D LF *TH RDF*
Tequila	A. Wilton and F. Mueller-Plathe	GP manual
Tequila Hysteria	A. Wilton and F. Mueller-Plathe	GP manual
XEDS	D.Nikolow, W. Alda and J. Kitowski	GP

Software as provided from the book Computer Simulation of Liquids, by M.P. Allen and D.J. Tildesley

Users should not redistribute or sell the programs, nor is any liability accepted for their use, either by STFC or the program authors. It is a requirement on the user that the programs be fully tested for their intended purpose. Any errors found should be reported to the librarian, for the benefit of other users.