{"entities":{"Q868237":{"pageid":870085,"ns":120,"title":"Item:Q868237","lastrevid":64991835,"modified":"2026-04-11T23:35:09Z","type":"item","id":"Q868237","labels":{"en":{"language":"en","value":"P-SHAKE: a quadratically convergent SHAKE in \\(O(n^2)\\)"}},"descriptions":{"en":{"language":"en","value":"scientific article; zbMATH DE number 5128242"}},"aliases":{},"claims":{"P31":[{"mainsnak":{"snaktype":"value","property":"P31","hash":"fd5912e4dab4b881a8eb0eb27e7893fef55176ad","datavalue":{"value":{"entity-type":"item","numeric-id":56887,"id":"Q56887"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q868237$F8B8782D-5AD8-4B29-82DF-23EB45E27C1A","rank":"normal"}],"P159":[{"mainsnak":{"snaktype":"value","property":"P159","hash":"6eb98eaffaab44282d81f44f299e07b38441ec9d","datavalue":{"value":{"text":"P-SHAKE: a quadratically convergent SHAKE in \\(O(n^2)\\)","language":"en"},"type":"monolingualtext"},"datatype":"monolingualtext"},"type":"statement","id":"Q868237$94F32304-ED36-4BBB-B097-C63302668A4E","rank":"normal"}],"P225":[{"mainsnak":{"snaktype":"value","property":"P225","hash":"fec11d6554098a04e2ecd002c5cf390a247308e5","datavalue":{"value":"1111.82002","type":"string"},"datatype":"external-id"},"type":"statement","id":"Q868237$C53D04C9-84C4-4583-9F17-4328D97E6197","rank":"normal"}],"P16":[{"mainsnak":{"snaktype":"value","property":"P16","hash":"2e327fa1bed7ae790b709112eba2fafe5311b2f9","datavalue":{"value":{"entity-type":"item","numeric-id":419637,"id":"Q419637"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q868237$53824FAC-C176-401E-BCFB-54CCDFE2F8AB","rank":"normal"}],"P200":[{"mainsnak":{"snaktype":"value","property":"P200","hash":"6cceddc06ad0ad76fac52687780769138ba9c5f9","datavalue":{"value":{"entity-type":"item","numeric-id":164235,"id":"Q164235"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q868237$77AE87B2-A1A3-4FA6-9C70-3AA1C6FB8C7B","rank":"normal"}],"P28":[{"mainsnak":{"snaktype":"value","property":"P28","hash":"97b507c351932721346fb052e20f9e8975c84342","datavalue":{"value":{"time":"+2007-02-19T00:00:00Z","timezone":0,"before":0,"after":0,"precision":11,"calendarmodel":"http://www.wikidata.org/entity/Q1985727"},"type":"time"},"datatype":"time"},"type":"statement","id":"Q868237$3E74E4E5-2206-4271-AC2E-6CB44DBFF786","rank":"normal"}],"P1448":[{"mainsnak":{"snaktype":"value","property":"P1448","hash":"8d90077a4a708e181e34335785382494c811dad7","datavalue":{"value":"P-SHAKE is a linear constraint solver for rigid and semi-rigid molecules in molecular dynamics simulations and is an extension of the SHAKE algorithm developed in [\\textit{J. P. Ryckaert, G. Ciccotti} and \\textit{H. J. C. Berendsen}, ``Numerical integration of the Cartesian equations of motion of a system with constraints: molecular dynamics of \\(n\\)-alkanes'', J. Comput. Phys. 23, 327--341 (1977)]. In the new algorithm the constraint gradients are linearly recombined such that the individual constraint equations become linearly independent. Performances of SHAKE-algorithms are discussed.","type":"string"},"datatype":"string"},"type":"statement","id":"Q868237$E01BE64C-19D0-455E-9853-2EEDDFCFF3A8","rank":"normal"}],"P1447":[{"mainsnak":{"snaktype":"value","property":"P1447","hash":"11ff673257c55e5aa5c7c004d46b0d51fe07c6ab","datavalue":{"value":{"entity-type":"item","numeric-id":589968,"id":"Q589968"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q868237$7FB2E3FF-D42F-4D66-91F7-E5DB24CF2528","rank":"normal"}],"P226":[{"mainsnak":{"snaktype":"value","property":"P226","hash":"9576e9eaadbccdac369c84369dc63c194fd49cf2","datavalue":{"value":"82-08","type":"string"},"datatype":"external-id"},"type":"statement","id":"Q868237$F8F74FB6-5CA6-4744-9245-0ABABBDEB0F7","rank":"normal"}],"P1451":[{"mainsnak":{"snaktype":"value","property":"P1451","hash":"e3b66e9cbb3ea570c1d2eb9c5d441343cac40254","datavalue":{"value":"5128242","type":"string"},"datatype":"external-id"},"type":"statement","id":"Q868237$20BFF11F-5175-410D-9855-E267FCFE1266","rank":"normal"}],"P1450":[{"mainsnak":{"snaktype":"value","property":"P1450","hash":"3db8496df8e37881e9c61eeaac61d3bc411fdf2e","datavalue":{"value":"molecular dynamics","type":"string"},"datatype":"string"},"type":"statement","id":"Q868237$63134D9E-5FD0-4D4E-8B33-3C8B947B4D21","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P1450","hash":"c6face949411ba012398a60ca5a40c69df448333","datavalue":{"value":"simulations","type":"string"},"datatype":"string"},"type":"statement","id":"Q868237$397FA135-1948-40E4-B2B0-177AC3A0FB89","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P1450","hash":"bc84523e41a1c93f98d4ea541c8bba23fa54716d","datavalue":{"value":"constraints","type":"string"},"datatype":"string"},"type":"statement","id":"Q868237$B9A9E8DD-2939-4AB8-9197-656AB4035824","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P1450","hash":"a0cc4290724fbaa69cea65b6f23f029843586536","datavalue":{"value":"SHAKE","type":"string"},"datatype":"string"},"type":"statement","id":"Q868237$555A7B2E-AADE-401E-A81E-7974E32D899D","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P1450","hash":"b92763dd8f338d079508ddf914758706b1ba630f","datavalue":{"value":"M-SHAKE","type":"string"},"datatype":"string"},"type":"statement","id":"Q868237$1E6408DF-BB98-4D3C-9425-152D04F1C694","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P1450","hash":"f72e3297691f52bc20d440affe30040450e9aba5","datavalue":{"value":"Lagrange multipliers","type":"string"},"datatype":"string"},"type":"statement","id":"Q868237$3FB37E40-0089-43FD-9681-0675057FF0C0","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P1450","hash":"7b782a8a20a97a4c6b88d83b9bfd85fec7ad515f","datavalue":{"value":"Newton iteration","type":"string"},"datatype":"string"},"type":"statement","id":"Q868237$09EC28F7-4D49-4073-85CD-E81EEF8D494D","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P1450","hash":"d747e29e16d7930004bc52edde6e461ac9a9e011","datavalue":{"value":"preconditioning","type":"string"},"datatype":"string"},"type":"statement","id":"Q868237$EF7D0FA2-31F5-491A-AC56-9B9EF11778C0","rank":"normal"}],"P1463":[{"mainsnak":{"snaktype":"value","property":"P1463","hash":"ba4200e16523faf62c879849b260dc5f1b803038","datavalue":{"value":{"entity-type":"item","numeric-id":24816,"id":"Q24816"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q868237$646CB0C6-C31A-48BA-BEE3-7B595876ABF8","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P1463","hash":"485f54a0549a89232924cb0abb443c2fad36af9f","datavalue":{"value":{"entity-type":"item","numeric-id":13300,"id":"Q13300"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q868237$5F020D7B-8BA3-43C4-ACB2-94AD1170D4F0","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P1463","hash":"768a91a9f026399992b5f95895c7812fe915b1a3","datavalue":{"value":{"entity-type":"item","numeric-id":20878,"id":"Q20878"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q868237$1AC63936-3248-4F54-AA6C-A8126B55BCEF","rank":"normal"}],"P12":[{"mainsnak":{"snaktype":"value","property":"P12","hash":"3ef57928636d724388bbc72d8d1a240216b89e79","datavalue":{"value":"Q59567739","type":"string"},"datatype":"external-id"},"type":"statement","id":"Q868237$5FCE73BE-B86F-43D4-8F28-AD855D2056E2","rank":"normal"}],"P1460":[{"mainsnak":{"snaktype":"value","property":"P1460","hash":"57f7fea50d2ce1b39b695c4a1313582eed405e38","datavalue":{"value":{"entity-type":"item","numeric-id":5976449,"id":"Q5976449"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q868237$3A456225-CF8C-426B-AFDA-0B6BAC48770D","rank":"normal"}],"P205":[{"mainsnak":{"snaktype":"value","property":"P205","hash":"84cd8ee4cf3a88c22f9b8ad1dd0d5ec73097c879","datavalue":{"value":"https://doi.org/10.1016/j.jcp.2006.05.032","type":"string"},"datatype":"url"},"type":"statement","id":"Q868237$B61A9B64-304A-42D7-A318-627027941E40","rank":"normal"}],"P388":[{"mainsnak":{"snaktype":"value","property":"P388","hash":"a46690bfe275cb47ee0e11086a422805aa6263f1","datavalue":{"value":"W1558157095","type":"string"},"datatype":"external-id"},"type":"statement","id":"Q868237$1233BAF4-8521-4F44-9585-52BE673EDF1A","rank":"normal"}],"P223":[{"mainsnak":{"snaktype":"value","property":"P223","hash":"62030d741567b4e9c7aa9c915c7fbec40b25cefc","datavalue":{"value":{"entity-type":"item","numeric-id":1050745,"id":"Q1050745"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q868237$31EBA450-70B6-430A-8AEA-B2A12334F0D7","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P223","hash":"a7dd72456b9f35dc6f6ce4c4519890ccb06e054d","datavalue":{"value":{"entity-type":"item","numeric-id":4002478,"id":"Q4002478"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q868237$1D16C64E-4E2A-447C-B785-B73B38840A72","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P223","hash":"c0bee193721e59efc8b207bd3414d59b88eaf710","datavalue":{"value":{"entity-type":"item","numeric-id":4692387,"id":"Q4692387"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q868237$B093DA19-A025-491D-BC7E-4BF2EE12FC39","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P223","hash":"27d7e3ea5e32569f562d397c63044c70766a5448","datavalue":{"value":{"entity-type":"item","numeric-id":5185900,"id":"Q5185900"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q868237$85096C34-65C0-4686-A787-D61FCB848A06","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P223","hash":"6f092b111de4012850bdf07feef31e13ccd440f5","datavalue":{"value":{"entity-type":"item","numeric-id":1263954,"id":"Q1263954"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q868237$3229D3EA-8491-4C6C-B21D-AF9FD3E63748","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P223","hash":"862278136a89b23e70b3a7512ed046b724fe8441","datavalue":{"value":{"entity-type":"item","numeric-id":2566670,"id":"Q2566670"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q868237$55E33488-B820-4880-A63B-2D28B99FF343","rank":"normal"}],"P1635":[{"mainsnak":{"snaktype":"value","property":"P1635","hash":"c9481d781ee9e8272a6d818a72fa753060a5c28c","datavalue":{"value":"journals/jcphy/Gonnet07","type":"string"},"datatype":"external-id"},"type":"statement","id":"Q868237$3A57A7AB-2D10-4A5A-9995-A67F02B030FA","rank":"normal"}],"P27":[{"mainsnak":{"snaktype":"value","property":"P27","hash":"21bda56c1d9425ccb545c4a259bb6a9e6e41ab25","datavalue":{"value":"10.1016/J.JCP.2006.05.032","type":"string"},"datatype":"external-id"},"type":"statement","id":"Q868237$37B72CEB-CFFD-4312-89A8-4A5A6B74759E","rank":"normal"}],"P1643":[{"mainsnak":{"snaktype":"value","property":"P1643","hash":"578c25d4e5f76e244d844a6da4b765d8dc1d18b3","datavalue":{"value":{"entity-type":"item","numeric-id":2485678,"id":"Q2485678"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","qualifiers":{"P1659":[{"snaktype":"value","property":"P1659","hash":"b8e091bebb7ad14ad0efd614126a7da36a028b71","datavalue":{"value":{"amount":"+0.8459745049476624","unit":"1"},"type":"quantity"},"datatype":"quantity"}],"P1660":[{"snaktype":"value","property":"P1660","hash":"a327a09ea0305e98d5cf33bd4036320e19f2aed0","datavalue":{"value":{"entity-type":"item","numeric-id":6821328,"id":"Q6821328"},"type":"wikibase-entityid"},"datatype":"wikibase-item"}]},"qualifiers-order":["P1659","P1660"],"id":"Q868237$DA5330C5-C0AA-498B-B79A-179DECA7291E","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P1643","hash":"94b4e23474bd6a3455f12a946e2afd23812bd920","datavalue":{"value":{"entity-type":"item","numeric-id":1613819,"id":"Q1613819"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","qualifiers":{"P1659":[{"snaktype":"value","property":"P1659","hash":"ffe8c19111f077afe1919422cafff23a6ffe6921","datavalue":{"value":{"amount":"+0.8364681005477905","unit":"1"},"type":"quantity"},"datatype":"quantity"}],"P1660":[{"snaktype":"value","property":"P1660","hash":"a327a09ea0305e98d5cf33bd4036320e19f2aed0","datavalue":{"value":{"entity-type":"item","numeric-id":6821328,"id":"Q6821328"},"type":"wikibase-entityid"},"datatype":"wikibase-item"}]},"qualifiers-order":["P1659","P1660"],"id":"Q868237$49C71806-C09A-4C5C-8826-D79B83EA353E","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P1643","hash":"848003066a71ccb54874ad1e4195d320cd38cf87","datavalue":{"value":{"entity-type":"item","numeric-id":1601150,"id":"Q1601150"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","qualifiers":{"P1659":[{"snaktype":"value","property":"P1659","hash":"d61b18ff817edfefe61a6316524514780b95c281","datavalue":{"value":{"amount":"+0.8347765207290649","unit":"1"},"type":"quantity"},"datatype":"quantity"}],"P1660":[{"snaktype":"value","property":"P1660","hash":"a327a09ea0305e98d5cf33bd4036320e19f2aed0","datavalue":{"value":{"entity-type":"item","numeric-id":6821328,"id":"Q6821328"},"type":"wikibase-entityid"},"datatype":"wikibase-item"}]},"qualifiers-order":["P1659","P1660"],"id":"Q868237$695D850E-4F55-4231-B706-EE60C5573C8B","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P1643","hash":"cc6eea6f87b8ecb33e14616d6d75bf8345528b76","datavalue":{"value":{"entity-type":"item","numeric-id":4512767,"id":"Q4512767"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","qualifiers":{"P1659":[{"snaktype":"value","property":"P1659","hash":"6c786dac1f502ac369e6fddd8ba56fcdf3ac89f0","datavalue":{"value":{"amount":"+0.8199782967567444","unit":"1"},"type":"quantity"},"datatype":"quantity"}],"P1660":[{"snaktype":"value","property":"P1660","hash":"a327a09ea0305e98d5cf33bd4036320e19f2aed0","datavalue":{"value":{"entity-type":"item","numeric-id":6821328,"id":"Q6821328"},"type":"wikibase-entityid"},"datatype":"wikibase-item"}]},"qualifiers-order":["P1659","P1660"],"id":"Q868237$0647AB00-AB95-4F07-A282-FB4B8DE90263","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P1643","hash":"0965c39c96ec808b707613501c2510b7800278fb","datavalue":{"value":{"entity-type":"item","numeric-id":950392,"id":"Q950392"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","qualifiers":{"P1659":[{"snaktype":"value","property":"P1659","hash":"59da7dc0655cf2fd49784353937770f250096410","datavalue":{"value":{"amount":"+0.8101852536201477","unit":"1"},"type":"quantity"},"datatype":"quantity"}],"P1660":[{"snaktype":"value","property":"P1660","hash":"a327a09ea0305e98d5cf33bd4036320e19f2aed0","datavalue":{"value":{"entity-type":"item","numeric-id":6821328,"id":"Q6821328"},"type":"wikibase-entityid"},"datatype":"wikibase-item"}]},"qualifiers-order":["P1659","P1660"],"id":"Q868237$25F52247-AC6C-43F6-B37E-D9BC224A604B","rank":"normal"}]},"sitelinks":{"mardi":{"site":"mardi","title":"P-SHAKE: a quadratically convergent SHAKE in \\(O(n^2)\\)","badges":[],"url":"https://portal.mardi4nfdi.de/wiki/P-SHAKE:_a_quadratically_convergent_SHAKE_in_%5C(O(n%5E2)%5C)"}}}}}