{"id":44,"date":"2019-11-14T22:58:48","date_gmt":"2019-11-14T22:58:48","guid":{"rendered":"https:\/\/fs.wp.odu.edu\/spagola\/?page_id=44"},"modified":"2019-11-15T16:03:32","modified_gmt":"2019-11-15T16:03:32","slug":"software-and-instructional-videos","status":"publish","type":"page","link":"https:\/\/fs.wp.odu.edu\/spagola\/software-and-instructional-videos\/","title":{"rendered":"Software and Instructional Videos"},"content":{"rendered":"\n<p><strong>Computer programs\u00a0<em>PSSP<\/em>\u00a0and\u00a0<em>WinPSSP<\/em><\/strong><br>The computer program<em>\u00a0PSSP\u00a0<\/em>[1] uses direct-space methods for the crystal structure solution of molecular solids from monochromatic X-ray powder diffraction data. Once the unit-cell parameters and space group symmetry of the material are known, the integrated intensities of the reflections are calculated using the Le Bail method [2] and the software GSAS or FULLPROF,\u00a0and they are written into *.rfl or *.hkl files, respectively. A set of correlation coefficients for the integrated intensities of reflections close in\u00a02theta,\u00a0the refined\u00a0peak\u00a0positions, and FWHM are used to reconstruct the experimental powder diffraction pattern. The molecular (or fragment) geometry to locate in the unit-cell is obtained from databases or calculated, and it is stored in\u00a0cif or Cartesian coordinates files. The files above are read by\u00a0<em>WinPSSP,<\/em>\u00a0and a set of structural parameters allowing the generation of trial crystal structure solutions is defined.\u00a0<em>WinPSSP<\/em>\u00a0calculates a large number of trial models and their\u00a0diffraction patterns, which are compared with the &#8220;experimental&#8221; pattern through a cost function, which is minimized by the simulated annealing algorithm [3].\u00a0<em>WinPSSP\u00a0<\/em>[4] is a windows version of\u00a0<em>PSSP,\u00a0<\/em>freely downloadable from <a href=\"http:\/\/users.uoi.gr\/nkourkou\/winpssp\/\">http:\/\/users.uoi.gr\/nkourkou\/winpssp\/<\/a>.\u00a0Finally, a Rietveld fit is carried out with the software GSAS.<\/p>\n\n\n\n<p><strong>Instructional videos<\/strong><br>Win<em>PSSP<\/em>&nbsp;distribution site:&nbsp;<a rel=\"noreferrer noopener\" href=\"https:\/\/www.youtube.com\/playlist?list=PL7i87HzJlst4TnVdbzImJoTdgmzIQxnHv\" target=\"_blank\">https:\/\/www.youtube.com\/playlist?list=PL7i87HzJlst4TnVdbzImJoTdgmzIQxnHv<\/a><\/p>\n\n\n\n<p>Crystal structure solution of 2-ethoxybenzamide:&nbsp;<a rel=\"noreferrer noopener\" href=\"https:\/\/www.youtube.com\/playlist?list=PLzFrCI1KQr2OAoJk8o8UudwbXru85sOng\" target=\"_blank\">https:\/\/www.youtube.com\/playlist?list=PLzFrCI1KQr2OAoJk8o8UudwbXru85sOng<\/a><\/p>\n\n\n\n<figure class=\"wp-block-embed-youtube wp-block-embed is-type-video is-provider-youtube wp-embed-aspect-16-9 wp-has-aspect-ratio\"><div class=\"wp-block-embed__wrapper\">\n<iframe loading=\"lazy\" title=\"4  A flexible compound  L alpha methyldopa\" width=\"700\" height=\"394\" src=\"https:\/\/www.youtube.com\/embed\/-Szo_Yez68g?feature=oembed\" frameborder=\"0\" allow=\"accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture\" allowfullscreen><\/iframe>\n<\/div><\/figure>\n\n\n\n<p><strong>References<\/strong><\/p>\n\n\n\n<ul><li>[1]- S. Pagola and P. W. Stephens, J. Appl. Cryst.\u00a0(2010) 43, 370-376.\u00a0<\/li><li>[2]- Le Bail, A. (2005).\u00a0Powder Diffraction,\u00a020, 316\u2013326.\u00a0<\/li><li>[3]- Kirkpatrick, S., Gellatt, C. D. Jr &amp; Vecchi, M. P. (1983).\u00a0Science, 220, 671\u2013680.<\/li><li>[4]-\u00a0S. Pagola, A. Polymeros, and N. Kourkoumelis,\u00a0<em>J. Appl. Cryst.<\/em>\u00a050 (2017) 293-303.   <a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1107\/S160057671601846X\" target=\"_blank\" rel=\"noreferrer noopener\" aria-label=\"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1107\/S160057671601846X (opens in a new tab)\">https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1107\/S160057671601846X<\/a> <\/li><\/ul>\n","protected":false},"excerpt":{"rendered":"<p>Instructional videosWinPSSP&nbsp;distribution site:&nbsp;https:\/\/www.youtube.com\/playlist?list=PL7i87HzJlst4TnVdbzImJoTdgmzIQxnHv Crystal structure solution of 2-ethoxybenzamide:&nbsp;https:\/\/www.youtube.com\/playlist?list=PLzFrCI1KQr2OAoJk8o8UudwbXru85sOng References [1]- S. Pagola and P. W. Stephens, J. Appl. Cryst.\u00a0(2010) 43, 370-376.\u00a0 [2]- Le Bail, A. (2005).\u00a0Powder Diffraction,\u00a020, 316\u2013326.\u00a0 [3]- Kirkpatrick, S., Gellatt, C. D. Jr &amp; Vecchi, M. P. (1983).\u00a0Science, 220, 671\u2013680. [4]-\u00a0S. Pagola, A. Polymeros, and N. Kourkoumelis,\u00a0J. Appl. Cryst.\u00a050 (2017) 293-303. https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1107\/S160057671601846X<\/p>\n","protected":false},"author":13317,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"full-width.php","meta":{"footnotes":""},"_links":{"self":[{"href":"https:\/\/fs.wp.odu.edu\/spagola\/wp-json\/wp\/v2\/pages\/44"}],"collection":[{"href":"https:\/\/fs.wp.odu.edu\/spagola\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/fs.wp.odu.edu\/spagola\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/fs.wp.odu.edu\/spagola\/wp-json\/wp\/v2\/users\/13317"}],"replies":[{"embeddable":true,"href":"https:\/\/fs.wp.odu.edu\/spagola\/wp-json\/wp\/v2\/comments?post=44"}],"version-history":[{"count":5,"href":"https:\/\/fs.wp.odu.edu\/spagola\/wp-json\/wp\/v2\/pages\/44\/revisions"}],"predecessor-version":[{"id":95,"href":"https:\/\/fs.wp.odu.edu\/spagola\/wp-json\/wp\/v2\/pages\/44\/revisions\/95"}],"wp:attachment":[{"href":"https:\/\/fs.wp.odu.edu\/spagola\/wp-json\/wp\/v2\/media?parent=44"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}