{"id":186,"date":"2020-11-18T15:31:28","date_gmt":"2020-11-18T20:31:28","guid":{"rendered":"http:\/\/chem.sites.mtu.edu\/christov\/?page_id=186"},"modified":"2024-10-05T14:14:38","modified_gmt":"2024-10-05T18:14:38","slug":"resources","status":"publish","type":"page","link":"https:\/\/chem.sites.mtu.edu\/christov\/resources\/","title":{"rendered":"Resources"},"content":{"rendered":"\n

Workstations:<\/strong><\/p>\n\n\n\n

    \n
  1. Workstation 1: 96 CPUs, 4 GPUs, 96 GB RAM, and 50 TB storage.<\/li>\n\n\n\n
  2. Workstation 2: 96 CPUs, 4 GPUs, 96 GB RAM, and 10 TB storage.<\/li>\n\n\n\n
  3. Workstation 3: 96 CPUs, 4 GPUs, 96 GB RAM, and 50 TB storage.<\/li>\n\n\n\n
  4. Workstation 4: 96 CPUs, 4 GPUs, 96 GB RAM, and 10 TB storage.<\/li>\n<\/ol>\n\n\n\n

    Michigan Tech Super Computer Facility – Superior<\/a>:<\/strong><\/p>\n\n\n\n

      \n
    1. 3 CPU nodes with a total of 96 CPUs. <\/li>\n<\/ol>\n\n\n\n

      Computational Chemistry Softwares:<\/strong><\/p>\n\n\n\n

        \n
      1. ChemShell<\/a> – for Quantum Mechanics\/Molecular Mechanics calculations.<\/li>\n\n\n\n
      2. Turbomole<\/a> – for Quantum Mechanics calculations and analysis.<\/li>\n\n\n\n
      3. Amber 16\/18\/20\/22<\/a> – for Molecular Dynamics simulations and analysis.<\/li>\n\n\n\n
      4. Gaussian 16 and Gauss View 6<\/a> – for Quantum Mechanics calculations, visualization, and analysis.<\/li>\n\n\n\n
      5. CP2K<\/a> – for Quantum Mechanics\/Molecular Mechanics – Molecular Dynamics simulations.<\/li>\n\n\n\n
      6. PLUMED<\/a> – for free energy methods like Potential of Mean Force and Metadynamics.<\/li>\n\n\n\n
      7. Chemcraft<\/a> – for visualization and analysis of Quantum Mechanics or Quantum Mechanics\/Molecular Mechanics calculations.<\/li>\n\n\n\n
      8. AOMix<\/a> – for analysis of Quantum Mechanics or Quantum Mechanics\/Molecular Mechanics calculations.<\/li>\n<\/ol>\n\n\n\n

        <\/p>\n","protected":false},"excerpt":{"rendered":"

        Workstations: Michigan Tech Super Computer Facility – Superior: Computational Chemistry Softwares:<\/p>\n","protected":false},"author":4,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-186","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/chem.sites.mtu.edu\/christov\/wp-json\/wp\/v2\/pages\/186","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/chem.sites.mtu.edu\/christov\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/chem.sites.mtu.edu\/christov\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/chem.sites.mtu.edu\/christov\/wp-json\/wp\/v2\/users\/4"}],"replies":[{"embeddable":true,"href":"https:\/\/chem.sites.mtu.edu\/christov\/wp-json\/wp\/v2\/comments?post=186"}],"version-history":[{"count":4,"href":"https:\/\/chem.sites.mtu.edu\/christov\/wp-json\/wp\/v2\/pages\/186\/revisions"}],"predecessor-version":[{"id":365,"href":"https:\/\/chem.sites.mtu.edu\/christov\/wp-json\/wp\/v2\/pages\/186\/revisions\/365"}],"wp:attachment":[{"href":"https:\/\/chem.sites.mtu.edu\/christov\/wp-json\/wp\/v2\/media?parent=186"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}