{"id":1207,"date":"2021-06-16T14:09:33","date_gmt":"2021-06-16T06:09:33","guid":{"rendered":"https:\/\/www.sunrise.tw\/?p=1207"},"modified":"2021-10-01T16:54:33","modified_gmt":"2021-10-01T08:54:33","slug":"ams2021-%e6%96%b0%e7%89%88%e6%9c%ac%e5%8a%9f%e8%83%bd%e4%bb%8b%e7%b4%b9","status":"publish","type":"post","link":"https:\/\/www.sunrise.tw\/?p=1207","title":{"rendered":"AMS 2021 \u65b0\u7248\u672c\u529f\u80fd\u4ecb\u7d39"},"content":{"rendered":"\n<p>Amsterdam Modeling Suite \u5df2\u7d93\u91cb\u51fa 2021 \u7684\u7b2c\u4e00\u500b\u7248\u672c AMS2021.1\u3002\u9664\u4e86\u589e\u5f37\u65e2\u6709\u6a21\u7d44\uff0c\u4e5f\u65b0\u589e\u8a31\u591a\u65b0\u529f\u80fd\uff0c\u5176\u4e2d\u81ea\u52d5\u5316\u641c\u5c0b\u53cd\u61c9\u8def\u5f91\u662f\u65b0\u7248\u672c\u7684\u4e00\u5927\u7279\u9ede\u3002<\/p>\n\n\n\n<hr class=\"wp-block-separator is-style-wide\"\/>\n\n\n\n<div class=\"wp-container-7 wp-block-columns\">\n<div class=\"wp-container-5 wp-block-column\" style=\"flex-basis:40%\">\n<div class=\"wp-container-4 wp-block-columns\">\n<div class=\"wp-container-3 wp-block-column\" style=\"flex-basis:100%\">\n<div class=\"wp-container-2 wp-block-columns\">\n<div class=\"wp-container-1 wp-block-column\" style=\"flex-basis:100%\">\n<figure class=\"wp-block-image size-large is-style-default\"><img loading=\"lazy\" width=\"500\" height=\"310\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2021\/06\/\u81ea\u52d5\u5316\u641c\u5c0b\u53cd\u61c9\u8def\u5f91.png\" alt=\"\" class=\"wp-image-1214\"\/><\/figure>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n\n\n\n<div class=\"wp-container-6 wp-block-column\" style=\"flex-basis:60%\">\n<h2 class=\"kt-adv-heading_e3c947-d6 wp-block-kadence-advancedheading\" data-kb-block=\"kb-adv-heading_e3c947-d6\">\u81ea\u52d5\u5316\u641c\u5c0b\u53cd\u61c9\u8def\u5f91<\/h2>\n\n\n\n<h3>Automated Reaction Pathway Search<\/h3>\n\n\n\n<p>AMS driver \u4e2d\u5c07\u52a0\u5165\u65b0\u529f\u80fd <a rel=\"noreferrer noopener\" href=\"https:\/\/www.scm.com\/doc\/AMS\/Tasks\/PES_Exploration.html\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/AMS\/Tasks\/PES_Exploration.html\" target=\"_blank\">PES exploration<\/a>\uff0c\u53ef\u4ee5\u4f7f\u7528\u5404\u6a21\u7d44\u81ea\u52d5\u5316\u641c\u5c0b\u904e\u6e21\u614b(transition state)\u53ca\u5c40\u57df\u6700\u5c0f\u503c(local minima)\uff0c\u4e26\u63d0\u4f9b\u4ee5\u4e0b\u529f\u80fd\uff1a<\/p>\n\n\n\n<ul><li>Process Search\uff1a\u641c\u5c0b\u6975\u5c0f\u503c\u53ca\u9023\u63a5\u5169\u500b\u6975\u5c0f\u503c\u5f97\u904e\u6e21\u614b<\/li><li>Saddle search\uff1a\u641c\u5c0b\u9644\u8fd1\u7684\u904e\u6e21\u614b<\/li><li>Basin hopping\uff1a\u641c\u5c0b\u5c40\u57df\u6700\u5c0f\u503c<\/li><li>Landscape refinement\uff1a\u8b93\u7528\u6236\u4f7f\u7528\u4e0d\u540c\u7684\u7406\u8ad6\uff0c\u5fae\u8abf\u5148\u524d\u8a08\u7b97\u7684\u904e\u6e21\u614b\u53ca\u6700\u5c0f\u503c<\/li><li>\u627e\u51fa\u5718\u7c07\u6216\u8868\u9762\u7684\u7d50\u5408\u4f4d\u9ede\uff0c\u4e26\u5c07\u5176\u53ef\u8996\u5316<\/li><li>\u6b64\u65b0\u529f\u80fd\u5f97\u4f7f\u7528\uff0c\u53ef\u4ee5\u53c3\u8003\u4ee5\u4e0b\u5169\u500b\u7bc4\u4f8b\uff1a<ul><li><a rel=\"noreferrer noopener\" href=\"https:\/\/www.scm.com\/doc\/Tutorials\/StructureAndReactivity\/PESExpHydrohalogenation.html\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/Tutorials\/StructureAndReactivity\/PESExpHydrohalogenation.html\" target=\"_blank\"><span style=\"color:#263977\" class=\"has-inline-color\">Automated reaction pathway discovery for hydrohalogenation<\/span><\/a><\/li><li><a rel=\"noreferrer noopener\" href=\"https:\/\/www.scm.com\/doc\/Tutorials\/StructureAndReactivity\/PESExpWaterDissociationOnZnO.html\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/Tutorials\/StructureAndReactivity\/PESExpWaterDissociationOnZnO.html\" target=\"_blank\"><span style=\"color:#22336c\" class=\"has-inline-color\">PES Exploration\uff1a Water dissociation on an oxide surface<\/span><\/a><\/li><\/ul><\/li><\/ul>\n\n\n\n<p><\/p>\n<\/div>\n<\/div>\n\n\n\n<hr class=\"wp-block-separator is-style-wide\"\/>\n\n\n\n<div class=\"wp-container-12 wp-block-columns\">\n<div class=\"wp-container-11 wp-block-column\" style=\"flex-basis:100%\">\n<div class=\"wp-container-10 wp-block-columns\">\n<div class=\"wp-container-8 wp-block-column\" style=\"flex-basis:40%\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" width=\"444\" height=\"403\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2021\/06\/ADF.png\" alt=\"\" class=\"wp-image-1215\"\/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-container-9 wp-block-column\" style=\"flex-basis:60%\">\n<h2>ADF<\/h2>\n\n\n\n<ul><li>Polarizable force field\uff1a<a rel=\"noreferrer noopener\" href=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/FQ-QM.html#fqqm\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/FQ-QM.html#fqqm\" target=\"_blank\"><span style=\"color:#22336c\" class=\"has-inline-color\">QM\/FQ Quantum Mechanics\/Fluctuating Charges<\/span><\/a><\/li><li><a rel=\"noreferrer noopener\" href=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/Excitation_energies.html#uv-vis\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/Excitation_energies.html#uv-vis\" target=\"_blank\"><span style=\"color:#22336c\" class=\"has-inline-color\">Unrelaxed dipole moment excited states<\/span><\/a><\/li><li><a rel=\"noreferrer noopener\" href=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/Excitation_energies.html#esestdm\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/Excitation_energies.html#esestdm\" target=\"_blank\"><span style=\"color:#22336c\" class=\"has-inline-color\">Transition dipole moment between extied states<\/span><\/a><\/li><li><a rel=\"noreferrer noopener\" href=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/Polarizabilities.html#poltddft\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/Polarizabilities.html#poltddft\" target=\"_blank\"><span style=\"color:#22336c\" class=\"has-inline-color\">POLTDDFT<\/span><\/a> for fast excitation spectra \u53ef\u4ee5\u652f\u6301\u66f4\u591a\u5143\u7d20<\/li><li>New XC functional\uff1a<a rel=\"noreferrer noopener\" href=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/Density_Functional.html#libxc\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/Density_Functional.html#libxc\" target=\"_blank\"><span style=\"color:#22336c\" class=\"has-inline-color\">r2SCAN-D4<\/span><\/a><\/li><li>Eigenvalue-only <a rel=\"noreferrer noopener\" href=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/GW.html#gwscheme\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/GW.html#gwscheme\" target=\"_blank\"><span style=\"color:#22336c\" class=\"has-inline-color\">self-consistent GW<\/span><\/a> (evGW)<\/li><li>New basis set\uff1aTZ3P and QZ6P for <a rel=\"noreferrer noopener\" href=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/MBPT.html#mbpt\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/MBPT.html#mbpt\" target=\"_blank\"><span style=\"color:#22336c\" class=\"has-inline-color\">Many Body Perturbation Theory<\/span><\/a><\/li><li>New Ligand-Field DFT (LFDFT) spectroscopy\uff1a<a rel=\"noreferrer noopener\" href=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/LFDFT.html#lfdft-gtensor\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/ADF\/Input\/LFDFT.html#lfdft-gtensor\" target=\"_blank\"><span style=\"color:#22336c\" class=\"has-inline-color\">ESR g-tensor doublets, XMCD<\/span><\/a><\/li><\/ul>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n\n\n\n<hr class=\"wp-block-separator is-style-wide\"\/>\n\n\n\n<div class=\"wp-container-15 wp-block-columns\">\n<div class=\"wp-container-13 wp-block-column\" style=\"flex-basis:40%\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" width=\"500\" height=\"722\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2021\/06\/COSMO-RS.jpg\" alt=\"\" class=\"wp-image-1217\"\/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-container-14 wp-block-column\" style=\"flex-basis:60%\">\n<h2 class=\"kt-adv-heading_e47542-77 wp-block-kadence-advancedheading\" data-kb-block=\"kb-adv-heading_e47542-77\">COSMO-RS<\/h2>\n\n\n\n<p>\u53ef\u4ee5\u8a08\u7b97\u5206\u5b50\u5728\u4e0d\u540c\u72c0\u614b\u4e0b\u7684\u71b1\u529b\u5b78\u6027\u8cea\uff0c\u4f8b\u5982\uff1a\u4e0d\u540c\u7684\u8cea\u5b50\u5316\u6216\u89e3\u96e2\u72c0\u614b\u3001\u7570\u69cb\u7269\u3002\u7d30\u7bc0\u53ef\u53c3\u8003\u6b64<a rel=\"noreferrer noopener\" href=\"https:\/\/www.scm.com\/doc\/Tutorials\/COSMO-RS\/COSMO-RS_multispecies.html\" target=\"_blank\"><span style=\"color:#22336c\" class=\"has-inline-color\">\u9023\u7d50<\/span><\/a><\/p>\n\n\n\n<h2 class=\"kt-adv-heading_77c079-9e wp-block-kadence-advancedheading\" data-kb-block=\"kb-adv-heading_77c079-9e\">\u5716\u5f62\u5316\u4f7f\u7528\u8005\u4ecb\u9762 GUI<\/h2>\n\n\n\n<ul><li><a href=\"https:\/\/www.scm.com\/doc\/Installation\/Optional_Components.html#introducing-amspackages\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/Installation\/Optional_Components.html#introducing-amspackages\" target=\"_blank\" rel=\"noreferrer noopener\"><span style=\"color:#22336c\" class=\"has-inline-color\">Package manager<\/span><\/a>\uff1a\u66f4\u65b9\u4fbf\u7ba1\u7406\u5916\u52a0\u5957\u4ef6\uff0c\u5982: COSMO-RS \u8cc7\u6599\u5eab, Quantum ESPRESSO, Machine Learning Potential \u7b49\u2026<\/li><li><a href=\"https:\/\/www.scm.com\/doc\/AMS\/Input_Output.html#interactive-input-file\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/AMS\/Input_Output.html#interactive-input-file\" target=\"_blank\" rel=\"noreferrer noopener\"><span style=\"color:#22336c\" class=\"has-inline-color\">Interactive termination<\/span><\/a>\uff1a\u53ef\u4ee5\u5728\u6a21\u64ec\u904e\u7a0b\u4e2d\uff0c\u4f7f\u6a21\u64ec\u505c\u6b62\u5728\u7576\u524d\u6b65\u6578\u6216\u7576\u524d\u8fed\u4ee3\u6578<\/li><li>\u589e\u5f37\u5716\u5f62\u5316\u4ecb\u9762\u8655\u7406\u591a\u500b\u5206\u5b50\u7684\u80fd\u529b<\/li><li>Molecule gun \u65b0\u589e Sinkbox \u53ca Safebox \u7684\u529f\u80fd<\/li><\/ul>\n<\/div>\n<\/div>\n\n\n\n<hr class=\"wp-block-separator is-style-wide\"\/>\n\n\n\n<div class=\"wp-container-18 wp-block-columns\">\n<div class=\"wp-container-16 wp-block-column\" style=\"flex-basis:40%\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" width=\"500\" height=\"827\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2021\/06\/AMS-driver-\u4e0a\u7684\u5176\u4ed6\u65b0\u529f\u80fd.png\" alt=\"\" class=\"wp-image-1216\"\/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-container-17 wp-block-column\" style=\"flex-basis:60%\">\n<h2 class=\"kt-adv-heading_eb0215-9a wp-block-kadence-advancedheading\" data-kb-block=\"kb-adv-heading_eb0215-9a\">AMS driver \u4e0a\u7684\u5176\u4ed6\u65b0\u529f\u80fd<\/h2>\n\n\n\n<ul><li>Spherical wall potential\uff1a\u8a72\u52e2\u80fd\u5728\u7403\u7684\u534a\u5f91\u5167\u70ba0\uff0c\u5728\u7403\u7684\u534a\u5f91\u5916\u5177\u6709\u5411\u7403\u5fc3\u63a8\u52d5\u7684\u529b\u3002\u5177\u9ad4\u4f7f\u7528\u8a2d\u5b9a\u53c3\u8003\u6b64<a rel=\"noreferrer noopener\" href=\"https:\/\/www.scm.com\/doc\/AMS\/Engines.html#wall-potential\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/AMS\/Engines.html#wall-potential\" target=\"_blank\"><span style=\"color:#22336c\" class=\"has-inline-color\">\u9023\u7d50<\/span><\/a><\/li><li><a rel=\"noreferrer noopener\" href=\"https:\/\/www.scm.com\/doc\/AMS\/Engines.html#dispersion-corrections\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/AMS\/Engines.html#dispersion-corrections\" target=\"_blank\"><span style=\"color:#22336c\" class=\"has-inline-color\">D4 dispersion correction<\/span><\/a>\uff1a\u4f7f BAND \u53ca DFTB \u6a21\u7d44\u4e5f\u53ef\u652f\u6301D4 \u8272\u6563\u4fee\u6b63<\/li><li><a href=\"https:\/\/www.scm.com\/doc\/AMS\/Tasks\/Molecular_Dynamics.html#force-bias-monte-carlo-fbmc\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/AMS\/Tasks\/Molecular_Dynamics.html#force-bias-monte-carlo-fbmc\" target=\"_blank\" rel=\"noreferrer noopener\"><span style=\"color:#22336c\" class=\"has-inline-color\">Force bias Monte Carlo<\/span><\/a>\uff1a\u5168\u6a21\u7d44\u7686\u53ef\u652f\u63f4\u4f7f\u7528<\/li><li>ForceField \u6a21\u7d44\u6548\u7387\u512a\u5316\uff1a\u8a08\u7b97\u6548\u7387\u53ef\u4ee5\u63d0\u9ad8 2 \u5230 3 \u500b\u91cf\u7d1a<\/li><li><a href=\"https:\/\/www.scm.com\/doc\/params\/index.html\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/doc\/params\/index.html\" target=\"_blank\" rel=\"noreferrer noopener\"><span style=\"color:#22336c\" class=\"has-inline-color\">ParAMS<\/span><\/a> \u91cb\u51fa\uff1aReaxFF \u8207 DFTB \u7684\u53c3\u6578\u64ec\u548c\u5de5\u5177<\/li><\/ul>\n\n\n\n<p><\/p>\n<\/div>\n<\/div>\n","protected":false},"excerpt":{"rendered":"<p>Amsterdam Modeling S &hellip; <a class=\"kt-excerpt-readmore more-link\" href=\"https:\/\/www.sunrise.tw\/?p=1207\">Read More<\/a><\/p>\n","protected":false},"author":1,"featured_media":1250,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"kt_blocks_editor_width":""},"categories":[9,18],"tags":[14,13,19,20,21],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v19.10 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\r\n<title>AMS 2021 \u65b0\u7248\u672c\u529f\u80fd\u4ecb\u7d39 | Sunrise<\/title>\r\n<meta name=\"description\" content=\"\u5c08\u696d\u7684\u5316\u5b78\u53ca\u6750\u6599\u6a21\u64ec\u8edf\u9ad4 AMS (Amsterdam Modeling Suite) \u5305\u542b ADF, BAND, DFTB, ReaxFF, COSMO-RS \u7b49\u6a21\u7d44\uff0c\u5c3a\u5ea6\u5f9e\u91cf\u5b50\u529b\u5b78\u8a08\u7b97\u3001\u5206\u5b50\u52d5\u529b\u5b78\u6a21\u64ec\uff0c\u5230\u71b1\u529b\u5b78\u6027\u8cea\u9810\u6e2c\u3002AMS \u65b0\u7248\u672c\u9664\u4e86\u589e\u5f37\u65e2\u6709\u6a21\u7d44\uff0c\u65b0\u589e\u7684\u81ea\u52d5\u5316\u641c\u5c0b\u53cd\u61c9\u8def\u5f91 (PES exploration) \u662f\u4e00\u5927\u7279\u9ede\u3002\" \/>\r\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\r\n<link rel=\"canonical\" href=\"https:\/\/www.sunrise.tw\/?p=1207\" \/>\r\n<meta property=\"og:locale\" content=\"zh_TW\" \/>\r\n<meta property=\"og:type\" content=\"article\" \/>\r\n<meta property=\"og:title\" content=\"AMS 2021 \u65b0\u7248\u672c\u529f\u80fd\u4ecb\u7d39 | Sunrise\" \/>\r\n<meta property=\"og:description\" content=\"\u5c08\u696d\u7684\u5316\u5b78\u53ca\u6750\u6599\u6a21\u64ec\u8edf\u9ad4 AMS (Amsterdam Modeling Suite) \u5305\u542b ADF, BAND, DFTB, ReaxFF, COSMO-RS \u7b49\u6a21\u7d44\uff0c\u5c3a\u5ea6\u5f9e\u91cf\u5b50\u529b\u5b78\u8a08\u7b97\u3001\u5206\u5b50\u52d5\u529b\u5b78\u6a21\u64ec\uff0c\u5230\u71b1\u529b\u5b78\u6027\u8cea\u9810\u6e2c\u3002AMS \u65b0\u7248\u672c\u9664\u4e86\u589e\u5f37\u65e2\u6709\u6a21\u7d44\uff0c\u65b0\u589e\u7684\u81ea\u52d5\u5316\u641c\u5c0b\u53cd\u61c9\u8def\u5f91 (PES exploration) \u662f\u4e00\u5927\u7279\u9ede\u3002\" \/>\r\n<meta property=\"og:url\" content=\"https:\/\/www.sunrise.tw\/?p=1207\" \/>\r\n<meta property=\"og:site_name\" content=\"Sunrise\" \/>\r\n<meta property=\"article:published_time\" content=\"2021-06-16T06:09:33+00:00\" \/>\r\n<meta property=\"article:modified_time\" content=\"2021-10-01T08:54:33+00:00\" \/>\r\n<meta property=\"og:image\" content=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2021\/06\/AMS-2021-\u65b0\u7248\u672c\u529f\u80fd\u4ecb\u7d39.jpg\" \/>\r\n\t<meta property=\"og:image:width\" content=\"840\" \/>\r\n\t<meta property=\"og:image:height\" content=\"405\" 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