Editing Materials modelling and computer simulation codes
Jump to navigation
Jump to search
The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then publish the changes below to finish undoing the edit.
Latest revision | Your text | ||
Line 1: | Line 1: | ||
The following is a sortable list (to change sort criteria click on the square icon next to the column title) of software for use in materials modelling | The following is a sortable list (to change sort criteria click on the square icon next to the column title) of software for use in materials modelling and computer simulation. | ||
{| class="wikitable sortable" border="1" cellpadding="5" cellspacing="0" | {| class="wikitable sortable" border="1" cellpadding="5" cellspacing="0" | ||
|- | |- | ||
Line 6: | Line 6: | ||
|[[Abalone]] | |[[Abalone]] | ||
|[[molecular dynamics]], visualisation | |[[molecular dynamics]], visualisation | ||
| | |biopolimers | ||
|commercial | |commercial | ||
|- | |- | ||
Line 18: | Line 13: | ||
|Assisted Model Building with Energy Refinement | |Assisted Model Building with Energy Refinement | ||
|commercial | |commercial | ||
|- | |- | ||
|[[BOSS]] | |[[BOSS]] | ||
Line 38: | Line 18: | ||
| '''B'''iochemical and '''O'''rganic '''S'''imulation '''S'''ystem | | '''B'''iochemical and '''O'''rganic '''S'''imulation '''S'''ystem | ||
|commercial | |commercial | ||
|- | |- | ||
|[[CASTEP]] | |[[CASTEP]] | ||
Line 68: | Line 43: | ||
|Computational chemistry | |Computational chemistry | ||
|free with [http://www.theochem.kth.se/dalton/ license] | |free with [http://www.theochem.kth.se/dalton/ license] | ||
|- | |- | ||
|[[DiMol2D]] | |[[DiMol2D]] | ||
Line 93: | Line 58: | ||
|Molecular simulation package | |Molecular simulation package | ||
|free source with [http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/Registration.shtml academic license] | |free source with [http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/Registration.shtml academic license] | ||
|- | |- | ||
|[[ESPResSo]] | |[[ESPResSo]] | ||
Line 118: | Line 68: | ||
|development environment | |development environment | ||
|free | |free | ||
|- | |- | ||
|[[Gaussian]] | |[[Gaussian]] | ||
Line 138: | Line 78: | ||
|molecular dynamics visualisation | |molecular dynamics visualisation | ||
|free (GNU license) | |free (GNU license) | ||
|- | |- | ||
|[[GROMACS]] | |[[GROMACS]] | ||
Line 157: | Line 87: | ||
|[[molecular dynamics]] | |[[molecular dynamics]] | ||
|biomolecular systems | |biomolecular systems | ||
|free for academics, fee otherwise | |free for academics, fee otherwise | ||
|- | |- | ||
Line 173: | Line 98: | ||
| | | | ||
| | | | ||
|- | |- | ||
|[[Jmol]] | |[[Jmol]] | ||
|visualisation | |molecular visualisation | ||
| | | | ||
|free | |free | ||
Line 193: | Line 113: | ||
|'''MAC'''romolecule '''SIMU'''lation '''S'''oftware | |'''MAC'''romolecule '''SIMU'''lation '''S'''oftware | ||
|free | |free | ||
|- | |- | ||
|[[Materials Studio]] | |[[Materials Studio]] | ||
Line 218: | Line 133: | ||
|molecular dynamics of mixtures | |molecular dynamics of mixtures | ||
|free (GNU license) | |free (GNU license) | ||
|- | |- | ||
|[[Moldy]] | |[[Moldy]] | ||
Line 233: | Line 143: | ||
|Interactive simulations | |Interactive simulations | ||
|free, Open Source | |free, Open Source | ||
|- | |- | ||
|[[Moscito]] | |[[Moscito]] | ||
Line 243: | Line 148: | ||
| | | | ||
|free (General Public License) | |free (General Public License) | ||
|- | |- | ||
|[[Music]] | |[[Music]] | ||
Line 262: | Line 162: | ||
| | | | ||
|Computational chemistry | |Computational chemistry | ||
|free | |free | ||
|- | |- | ||
Line 278: | Line 173: | ||
| | | | ||
|free | |free | ||
|- | |- | ||
|[[Packmol]] | |[[Packmol]] | ||
Line 288: | Line 178: | ||
|creates an initial configuration for use in simulations | |creates an initial configuration for use in simulations | ||
|free (GNU license) | |free (GNU license) | ||
|- | |- | ||
|[[PINY_MD]] | |[[PINY_MD]] | ||
Line 304: | Line 189: | ||
|free | |free | ||
|- | |- | ||
|[[ | |[[Q molecular dynamics program | Q]] ([http://xray.bmc.uu.se/~aqwww/q/ link]) | ||
| | |||
|[[molecular dynamics]] | |[[molecular dynamics]] | ||
|[[Helmholtz energy function |free energy]] calculations in [[Biological systems | biomolecular systems]] | |[[Helmholtz energy function |free energy]] calculations in [[Biological systems | biomolecular systems]] | ||
|free with [http://xray.bmc.uu.se/~aqwww/q/q_license.pdf licence] | |free with [http://xray.bmc.uu.se/~aqwww/q/q_license.pdf licence] | ||
|- | |- | ||
|[[RasMol]] | |[[RasMol]] | ||
Line 323: | Line 198: | ||
|molecular graphics | |molecular graphics | ||
|free source | |free source | ||
|- | |- | ||
|[[SageMD]] | |[[SageMD]] | ||
|simulation | |simulation fornt and back end | ||
| | | | ||
| | | | ||
Line 343: | Line 213: | ||
|'''S'''imple '''M'''olecular '''M'''echanics for '''P'''roteins | |'''S'''imple '''M'''olecular '''M'''echanics for '''P'''roteins | ||
|free (General Public License) with restrictions | |free (General Public License) with restrictions | ||
|- | |- | ||
|[[SYBYL]] | |[[SYBYL]] | ||
Line 353: | Line 218: | ||
| | | | ||
|commercial | |commercial | ||
|- | |- | ||
|[[TINKER]] | |[[TINKER]] | ||
Line 363: | Line 223: | ||
|Software tools for molecular design | |Software tools for molecular design | ||
|free source | |free source | ||
|- | |- | ||
|[[VASP]] | |[[VASP]] | ||
Line 393: | Line 243: | ||
|Crystalline and molecular structure visualisation | |Crystalline and molecular structure visualisation | ||
|free (General Public License) | |free (General Public License) | ||
|- | |- | ||
|[[X-PLOR]] | |[[X-PLOR]] | ||
Line 409: | Line 254: | ||
|free & commercial | |free & commercial | ||
|- | |- | ||
| | |[http://www.theo.chemie.tu-darmstadt.de/group/services/yaspdoc/yaspdoc.html YASP] | ||
|[[molecular dynamics]] | |[[molecular dynamics]] | ||
| | | | ||
Line 415: | Line 260: | ||
|} | |} | ||
[[category: Materials modelling and computer simulation codes]] | [[category: Materials modelling and computer simulation codes]] |