{"id":1372,"date":"2021-09-02T13:11:32","date_gmt":"2021-09-02T05:11:32","guid":{"rendered":"https:\/\/www.sunrise.tw\/?p=1372"},"modified":"2022-05-06T17:02:18","modified_gmt":"2022-05-06T09:02:18","slug":"reaxff-ams-%e5%bb%ba%e6%a8%a1%e4%b8%a6%e8%bc%b8%e5%87%ba%e2%be%84-lammps-%e9%81%8b%e2%be%8f","status":"publish","type":"post","link":"https:\/\/www.sunrise.tw\/?p=1372","title":{"rendered":"ReaxFF: AMS \u5efa\u6a21\u4e26\u8f38\u51fa\u2f84 LAMMPS \u904b\u2f8f"},"content":{"rendered":"\n<div style=\"height:30px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<p>\u82e5 AMS \u2f64\u2f3e\u540c\u6642\u662f LAMMPS \u4f7f\u2f64\u8005\uff0c\u53ef\u4ee5\u5c07\u5206\u2f26\u6a21\u578b\u53ca\u2f12\u5834\u53c3\u6578\u5f9e AMS \u8f49\u63db\u2f84 LAMMPS \u9032\u2f8f\u8a08\u7b97\u3002\u2f64\u2f3e\u53ef\u4ee5\u900f\u904e\u2f45\u4fbf\u7684 AMS GUI \u5efa\u6a21\uff0c\u4e26\u4e14 AMS \u63d0\u4f9b\u4e86 90 \u7a2e\u4ee5\u4e0a\u7684 ReaxFF \u2f12\u5834\u53c3\u6578\u3002<\/p>\n\n\n\n<div style=\"height:30px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<h2>\u8f49\u63db\u6a21\u578b\u7684\u5750\u6a19\u683c\u5f0f<\/h2>\n\n\n\n<hr class=\"wp-block-separator is-style-wide\"\/>\n\n\n\n<p>\u2fb8\u5148\uff0c\u5229\u2f64 AMSinput \u4f7f\u2f64\u8005\u5716\u5f62\u5316\u754c\u2faf\u5efa\u7acb\u521d\u59cb\u5206\u2f26\u7d50\u69cb\u6a21\u578b\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" width=\"1894\" height=\"1214\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2021\/09\/AMS_ReaxFF_Model.png\" alt=\"\" class=\"wp-image-1373\"\/><\/figure>\n\n\n\n<p>\u96d6\u7136 LAMMPS \u9032\u2f8f ReaxFF \u8a08\u7b97\u6240\u9700\u7684\u5750\u6a19\u6a94\u683c\u5f0f\uff0c\u8207 AMS \u8b80\u53d6\u7684 .xyz \u4e26\u4e0d\u76f8\u540c\uff0c\u4f46 AMS \u63d0\u4f9b\u4e86\u2f45\u4fbf\u7684\u2f2f\u5177\u8f49\u63db\u5750\u6a19\u683c\u5f0f\uff0c\u53ef\u4ee5\u5c07\u5750\u6a19\u5feb\u901f\u8f49\u63db\u70ba lammps-data\u3002<\/p>\n\n\n\n<p class=\"has-very-light-gray-background-color has-background\">File | Export Coordinate | via ASE | .lammps-data<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" width=\"1898\" height=\"1208\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2021\/09\/2_AMS_ReaxFF_export.png\" alt=\"\" class=\"wp-image-1374\"\/><\/figure>\n\n\n\n<div style=\"height:30px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<p>\u63a5\u8457\uff0c\u53c3\u8003\u4e0b\u5716\uff0c\u5728\u525b\u525b\u8f38\u51fa\u7684 lammps-data \u4e2d\u52a0\u4e0a\u539f\u2f26\u8cea\u91cf\u53ca\u539f\u2f26\u96fb\u8377\u3002<\/p>\n\n\n\n<ul><li>Masses \u6b04\u4f4d\uff0c\u9700\u77e5\u9053\u5143\u7d20\u5c0d\u61c9\u7684 Type ID\uff0c\u5728\u9019\u500b\u7bc4\u4f8b\u4e2d\uff0c Type ID: {1, 2, 3} \u5206\u5225\u5c0d\u61c9\u7684\u5143\u7d20\u662f {C, H, O}<\/li><li>\u5728 x \u5750\u6a19\u524d\uff0c\u52a0\u4e0a\u2f00\u2f8f\u539f\u2f26\u96fb\u8377\uff0c\u5c07\u6bcf\u500b\u539f\u2f26\u7684\u521d\u59cb\u96fb\u8377\u8a2d\u5b9a\u70ba 0 \u5373\u53ef\u3002<\/li><\/ul>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" width=\"1994\" height=\"652\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2021\/09\/3_AMS_ReaxFF_datafile.jpg\" alt=\"\" class=\"wp-image-1375\"\/><\/figure>\n\n\n\n<div style=\"height:30px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<h2>\u53d6\u5f97 AMS \u63d0\u4f9b\u7684 ReaxFF \u53c3\u6578<\/h2>\n\n\n\n<hr class=\"wp-block-separator is-style-wide\"\/>\n\n\n\n<p>\u622a\u2f84 AMS2021 \u7248\u672c\u70ba\u2f4c\uff0cAMS \u5171\u63d0\u4f9b\u4e86 98 \u7a2e ReaxFF \u2f12\u5834\u53c3\u6578\uff0c\u6b64\u70ba AMS \u6574\u7406\u904e\u53bb\u6587\u737b\u6240\u5f97\u5230\u7684\u8cc7\u6599\uff0c\u9019\u4e9b\u2f12\u5834\u53c3\u6578\u53ca\u6587\u737b\u53ef\u4ee5\u53c3\u8003 <a href=\"https:\/\/www.scm.com\/doc\/ReaxFF\/Included_Forcefields.html\" target=\"_blank\" rel=\"noreferrer noopener\">AMS ReaxFF &#8211; Included forcefield<\/a>\uff0c\u88e1\u2faf\u7c21\u8ff0\u4e86\u6bcf\u2f00\u500b\u2f12\u5834\u9069\u5408\u61c9\u2f64\u7684\u539f\u2f26\u985e\u578b\u53ca\u74b0\u5883\u3002\u96d6\u7136 ReaxFF \u2f12\u5834\u53c3\u6578\u5177\u6709\u4e0d\u932f\u7684 transferability\uff0c\u4f46\u5f37\u70c8\u5efa\u8b70\uff0c\u5728\u4f7f\u2f64\u4efb\u4f55 ReaxFF \u2f12\u5834\u53c3\u6578\u4ee5\u524d\uff0c\u4ecd\u9700\u4ed4\u7d30\u95b1\u8b80\u8a72\u2f12\u5834\u5f15\u2f64\u7684\u6587\u737b\uff0c\u78ba\u8a8d\u8a72\u2f12\u5834\u53c3\u6578\u662f\u5426\u7b26\u5408\u9700\u6c42\u3002\u53ef\u4ee5\u5728\u4ee5\u4e0b\u8def\u5f91\u627e\u5230 AMS \u63d0\u4f9b\u7684\u2f12\u5834\u53c3\u6578\u6a94\u6848\uff0c\u4e26\u5c07\u9700\u8981\u7684\u2f12\u5834\u53c3\u6578\u8907\u88fd\u5230 LAMMPS \u8a08\u7b97\u8cc7\u6599\u593e\u4e2d\u5373\u53ef\u3002<\/p>\n\n\n\n<p>ReaxFF \u2f12\u5834\u53c3\u6578\u8def\u5f91\uff1a<\/p>\n\n\n\n<p class=\"has-very-light-gray-background-color has-background\">$AMSHOME\\atomicdata\\ForceFields\\ReaxFF\\XXX.ff<\/p>\n\n\n\n<div style=\"height:30px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<h2>\u8a2d\u5b9a LAMMPS \u7684 Input<\/h2>\n\n\n\n<hr class=\"wp-block-separator is-style-wide\"\/>\n\n\n<style id=\"kb-advancedheading_5c9b42-93\">#kt-adv-heading_5c9b42-93 mark, #kt-adv-heading_5c9b42-93 .wp-block-kadence-advancedheading mark, .kt-adv-heading_5c9b42-93[data-kb-block=\"kb-adv-heading_5c9b42-93\"] mark{color:#444;background:#eee;}<\/style>\n<p class=\"kt-adv-heading_5c9b42-93 wp-block-kadence-advancedheading\" data-kb-block=\"kb-adv-heading_5c9b42-93\">\u53c3\u8003\u9644\u4ef6<mark class=\"kt-highlight\"> lammps input.zip <\/mark>\u4e2d\u7684<mark class=\"kt-highlight\"> in.reaxFF.xxx <\/mark>\u53ca\u4e0b\u5716\uff0c\u4f5c\u70ba\u8a2d\u5b9a LAMMPS \u7684 Input \u7684\u7bc4\u4f8b\u3002<\/p>\n\n\n<style id=\"kb-advancedheading_9dff9b-41\">#kt-adv-heading_9dff9b-41 mark, #kt-adv-heading_9dff9b-41 .wp-block-kadence-advancedheading mark, .kt-adv-heading_9dff9b-41[data-kb-block=\"kb-adv-heading_9dff9b-41\"] mark{color:#444;background:#eee;}<\/style>\n<p class=\"kt-adv-heading_9dff9b-41 wp-block-kadence-advancedheading\" data-kb-block=\"kb-adv-heading_9dff9b-41\">\u25cf   \u4fee\u6539 read_data \u5f8c\u7684\u6a94\u6848\u540d\u7a31\u70ba\u525b\u525b\u6240\u8f38\u51fa\u7684\u5750\u6a19\u6a94 lammps-data\uff0c<mark class=\"kt-highlight\"> xxx.lammps-data<\/mark><br>\u25cf   \u4fee\u6539 pair_coeff \u5f8c\u7684\u2f12\u5834\u53c3\u6578\u6a94\u6848\u8def\u5f91\uff0c e.g. <mark class=\"kt-highlight\">CHO.ff<\/mark><br>\u25cf   \u82e5\u8981\u904b\u2f8f NVT\uff0c\u4fee\u6539 fix \u6307\u4ee4\u5982\u4e0b (\u4ee5 Berendsen \u70ba\u4f8b)\uff1a <mark class=\"kt-highlight\">fix 3 all temp\/berendsen 3000.0 3000.0 100.0<\/mark><br>\u25cf   \u82e5\u8981\u904b\u2f8f NPT\uff0c\u4fee\u6539 fix \u6307\u4ee4\u5982\u4e0b (\u4ee5 Berendsen \u70ba\u4f8b)\uff1a<br>       <mark class=\"kt-highlight\">fix 3 all temp\/berendsen 3000.0 3000.0 100.0<\/mark><br>       <mark class=\"kt-highlight\">fix 4 all press\/berendsen iso 0 0 1000.0<\/mark><\/p>\n\n\n\n<figure class=\"wp-block-image size-large is-resized\"><img loading=\"lazy\" src=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2021\/09\/4_AMS_ReaxFF_input.png\" alt=\"\" class=\"wp-image-1376\" width=\"750\" height=\"755\"\/><\/figure>\n\n\n\n<div style=\"height:30px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n<style id=\"kb-advancedheading_e83884-1e\">#kt-adv-heading_e83884-1e mark, #kt-adv-heading_e83884-1e .wp-block-kadence-advancedheading mark, .kt-adv-heading_e83884-1e[data-kb-block=\"kb-adv-heading_e83884-1e\"] mark{color:#444;background:#eee;}<\/style>\n<p class=\"kt-adv-heading_e83884-1e wp-block-kadence-advancedheading\" data-kb-block=\"kb-adv-heading_e83884-1e\">\u63a5\u8457\u4fbf\u53ef\u5229\u2f64\u4fee\u6539\u5b8c\u6210\u7684<mark class=\"kt-highlight\"> in.reax.xxx <\/mark>,<mark class=\"kt-highlight\"> xxx.ff <\/mark>,<mark class=\"kt-highlight\"> xxx.lammps-data <\/mark>\u53ca<mark class=\"kt-highlight\"> control.reax <\/mark>\u9032\u2f8f LAMMPS \u7684\u5206\u2f26\u6a21\u64ec\u8a08\u7b97\uff0c\u4f7f\u2f64\u8005\u4e5f\u53ef\u4ee5\u6839\u64da\u2f83\u2f30\u7684\u9700\u6c42\uff0c\u9032\u2f00\u6b65\u8abf\u6574 LAMMPS \u7684 Input\u3002<\/p>\n\n\n\n<p>\u82e5\u6709\u4efb\u4f55\u554f\u984c\uff0c\u6b61\u8fce\u4f86\u4fe1\u8a62\u554f\u3002<\/p>\n\n\n\n<p>Try AMS yourself\uff1a<a href=\"https:\/\/www.scm.com\/free-trial\/\" target=\"_blank\" rel=\"noreferrer noopener\">https:\/\/www.scm.com\/free-trial\/<\/a><\/p>\n\n\n\n<a href=\"https:\/\/www.sunrise.tw\/wp-content\/uploads\/2021\/09\/lammps_input.zip\" download=\"lammps_input.zip\" style=\"color:#22336c;\">\n  <h6> \u9ede\u64ca\u4e0b\u8f09 lammps_input.zip \u2b73\u2b73\u2b73 <\/h6>\n<\/a>\n","protected":false},"excerpt":{"rendered":"<p>\u82e5 AMS \u2f64\u2f3e\u540c\u6642\u662f LAMMPS \u4f7f &hellip; <a class=\"kt-excerpt-readmore more-link\" href=\"https:\/\/www.sunrise.tw\/?p=1372\">Read More<\/a><\/p>\n","protected":false},"author":1,"featured_media":1389,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"kt_blocks_editor_width":""},"categories":[18],"tags":[27,15],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v19.10 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\r\n<title>ReaxFF: AMS \u5efa\u6a21\u4e26\u8f38\u51fa\u2f84 LAMMPS \u904b\u2f8f | Sunrise | \u751f\u840a<\/title>\r\n<meta name=\"description\" content=\"\u82e5 AMS \u2f64\u2f3e\u540c\u6642\u662f LAMMPS \u4f7f\u2f64\u8005\uff0c\u53ef\u4ee5\u5c07\u5206\u2f26\u6a21\u578b\u53ca\u2f12\u5834\u53c3\u6578\u5f9e AMS \u8f49\u63db\u2f84 LAMMPS \u9032\u2f8f\u8a08\u7b97\u3002\u2f64\u2f3e\u53ef\u4ee5\u900f\u904e\u2f45\u4fbf\u7684 AMS GUI \u5efa\u6a21\uff0c\u4e26\u4e14 AMS \u63d0\u4f9b\u4e86 90 \u7a2e\u4ee5\u4e0a\u7684 ReaxFF \u2f12\u5834\u53c3\u6578\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=1372\" \/>\r\n<meta property=\"og:locale\" content=\"zh_TW\" \/>\r\n<meta property=\"og:type\" content=\"article\" \/>\r\n<meta property=\"og:title\" content=\"ReaxFF: AMS \u5efa\u6a21\u4e26\u8f38\u51fa\u2f84 LAMMPS \u904b\u2f8f | Sunrise | \u751f\u840a\" \/>\r\n<meta property=\"og:description\" content=\"\u82e5 AMS \u2f64\u2f3e\u540c\u6642\u662f LAMMPS \u4f7f\u2f64\u8005\uff0c\u53ef\u4ee5\u5c07\u5206\u2f26\u6a21\u578b\u53ca\u2f12\u5834\u53c3\u6578\u5f9e AMS \u8f49\u63db\u2f84 LAMMPS \u9032\u2f8f\u8a08\u7b97\u3002\u2f64\u2f3e\u53ef\u4ee5\u900f\u904e\u2f45\u4fbf\u7684 AMS GUI 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name=\"twitter:data1\" content=\"admin\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"2 \u5206\u9418\" \/>\r\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"Article\",\"@id\":\"https:\/\/www.sunrise.tw\/?p=1372#article\",\"isPartOf\":{\"@id\":\"https:\/\/www.sunrise.tw\/?p=1372\"},\"author\":{\"name\":\"admin\",\"@id\":\"https:\/\/www.sunrise.tw\/#\/schema\/person\/61cb6ed5bab34d8db25608a38e0a907f\"},\"headline\":\"ReaxFF: AMS \u5efa\u6a21\u4e26\u8f38\u51fa\u2f84 LAMMPS 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