{
  "id": 94537,
  "title": "Leak (kind of) from commercial software?",
  "url": "/competitions/champs-scalar-coupling/discussion/94537",
  "author_name": "",
  "post_date": "2019-06-05T04:36:36.610750400Z",
  "votes": 1,
  "comment_count": 2,
  "views": 0,
  "content": "<p>Not sure if this has been posted. </p>\n\n<p>I was googling around and came across a commercial software that can calculate the spin-spin coupling constant of molecules such as C2H2 (first molecule in test set):</p>\n\n<p><a href=\"https://www.scm.com/doc/ADF/Examples/CPL_C2H2.html\">https://www.scm.com/doc/ADF/Examples/CPL_C2H2.html</a></p>\n\n<p>For a cool $3600, you can run the full software suite on a 8 core machine. Or if you are really determined and also have a compute cluster with a whole lot of cores at your disposal, a reasonable investment of $10,800 would get you access on infinite number of cores and possibly guarantee you the first place prize of $12,500, so $1,700 in profit not counting electricity and the cores (provided no one else is as determined as you are) :-D </p>\n\n<p>It's also possible that you only need part of the software suite (ADF only?) for the spin-spin coupling constant calculation, and that could bring the price to a mere $5,400 for unlimited access, cheaper than the cheapest new Mac Pro!</p>\n\n<p>The real potential leak is, you can request a 1-month free trial of the software, although it looks likely that they might vet your information and possibly not granting you the access if you are not affiliated with some institution that might actually buy the product. But if anyone get a free trial, he or she can possibly get quite a bit done during the one month.</p>\n\n<p>If anyone manages to get this going, please do report back on your experience. :-D</p>\n\n<p>If anyone finds an open source equivalent, please also share your findings.</p>",
  "messages": [
    {
      "id": "544055",
      "postDate": "06/05/2019 04:36:36",
      "content": "<p>Not sure if this has been posted. </p>\n\n<p>I was googling around and came across a commercial software that can calculate the spin-spin coupling constant of molecules such as C2H2 (first molecule in test set):</p>\n\n<p><a href=\"https://www.scm.com/doc/ADF/Examples/CPL_C2H2.html\">https://www.scm.com/doc/ADF/Examples/CPL_C2H2.html</a></p>\n\n<p>For a cool $3600, you can run the full software suite on a 8 core machine. Or if you are really determined and also have a compute cluster with a whole lot of cores at your disposal, a reasonable investment of $10,800 would get you access on infinite number of cores and possibly guarantee you the first place prize of $12,500, so $1,700 in profit not counting electricity and the cores (provided no one else is as determined as you are) :-D </p>\n\n<p>It's also possible that you only need part of the software suite (ADF only?) for the spin-spin coupling constant calculation, and that could bring the price to a mere $5,400 for unlimited access, cheaper than the cheapest new Mac Pro!</p>\n\n<p>The real potential leak is, you can request a 1-month free trial of the software, although it looks likely that they might vet your information and possibly not granting you the access if you are not affiliated with some institution that might actually buy the product. But if anyone get a free trial, he or she can possibly get quite a bit done during the one month.</p>\n\n<p>If anyone manages to get this going, please do report back on your experience. :-D</p>\n\n<p>If anyone finds an open source equivalent, please also share your findings.</p>",
      "rawMarkdown": "Not sure if this has been posted. \n\nI was googling around and came across a commercial software that can calculate the spin-spin coupling constant of molecules such as C2H2 (first molecule in test set):\n\nhttps://www.scm.com/doc/ADF/Examples/CPL_C2H2.html\n\nFor a cool $3600, you can run the full software suite on a 8 core machine. Or if you are really determined and also have a compute cluster with a whole lot of cores at your disposal, a reasonable investment of $10,800 would get you access on infinite number of cores and possibly guarantee you the first place prize of $12,500, so $1,700 in profit not counting electricity and the cores (provided no one else is as determined as you are) :-D \n\nIt's also possible that you only need part of the software suite (ADF only?) for the spin-spin coupling constant calculation, and that could bring the price to a mere $5,400 for unlimited access, cheaper than the cheapest new Mac Pro!\n\nThe real potential leak is, you can request a 1-month free trial of the software, although it looks likely that they might vet your information and possibly not granting you the access if you are not affiliated with some institution that might actually buy the product. But if anyone get a free trial, he or she can possibly get quite a bit done during the one month.\n\nIf anyone manages to get this going, please do report back on your experience. :-D\n\nIf anyone finds an open source equivalent, please also share your findings.",
      "votes": null
    },
    {
      "id": "544071",
      "postDate": "06/05/2019 04:59:39",
      "content": "<p>Well, I guess it would be a violation of the rules specific to this competition to use computed data. I just joined and didn't look carefully through the rules. So hopefully this wouldn't be an issue. :-D</p>",
      "rawMarkdown": "Well, I guess it would be a violation of the rules specific to this competition to use computed data. I just joined and didn't look carefully through the rules. So hopefully this wouldn't be an issue. :-D",
      "votes": null
    },
    {
      "id": "544144",
      "postDate": "06/05/2019 07:40:46",
      "content": "<p>This is a DFT (Density Functional Theory) based method, quantum, clearly in violation of the Rules. \nsee: COMPETITION-SPECIFIC RULES / EXTERNAL DATA\n\"excluding data from quantum mechanics computations made specifically for the competition, and excluding data from quantum mechanics computations on the molecules from the training and test set\"</p>",
      "rawMarkdown": "This is a DFT (Density Functional Theory) based method, quantum, clearly in violation of the Rules. \nsee: COMPETITION-SPECIFIC RULES / EXTERNAL DATA\n\"excluding data from quantum mechanics computations made specifically for the competition, and excluding data from quantum mechanics computations on the molecules from the training and test set\"",
      "votes": null
    }
  ],
  "comments": [
    {
      "id": 544071,
      "author_name": "mingzhao03",
      "author_url": "",
      "post_date": "06/05/2019 04:59:39",
      "content": "<p>Well, I guess it would be a violation of the rules specific to this competition to use computed data. I just joined and didn't look carefully through the rules. So hopefully this wouldn't be an issue. :-D</p>",
      "votes": null,
      "replies": []
    },
    {
      "id": 544144,
      "author_name": "adamgld",
      "author_url": "",
      "post_date": "06/05/2019 07:40:46",
      "content": "<p>This is a DFT (Density Functional Theory) based method, quantum, clearly in violation of the Rules. \nsee: COMPETITION-SPECIFIC RULES / EXTERNAL DATA\n\"excluding data from quantum mechanics computations made specifically for the competition, and excluding data from quantum mechanics computations on the molecules from the training and test set\"</p>",
      "votes": null,
      "replies": []
    }
  ],
  "raw_markdown_by_id": {
    "544055": "Not sure if this has been posted. \n\nI was googling around and came across a commercial software that can calculate the spin-spin coupling constant of molecules such as C2H2 (first molecule in test set):\n\nhttps://www.scm.com/doc/ADF/Examples/CPL_C2H2.html\n\nFor a cool $3600, you can run the full software suite on a 8 core machine. Or if you are really determined and also have a compute cluster with a whole lot of cores at your disposal, a reasonable investment of $10,800 would get you access on infinite number of cores and possibly guarantee you the first place prize of $12,500, so $1,700 in profit not counting electricity and the cores (provided no one else is as determined as you are) :-D \n\nIt's also possible that you only need part of the software suite (ADF only?) for the spin-spin coupling constant calculation, and that could bring the price to a mere $5,400 for unlimited access, cheaper than the cheapest new Mac Pro!\n\nThe real potential leak is, you can request a 1-month free trial of the software, although it looks likely that they might vet your information and possibly not granting you the access if you are not affiliated with some institution that might actually buy the product. But if anyone get a free trial, he or she can possibly get quite a bit done during the one month.\n\nIf anyone manages to get this going, please do report back on your experience. :-D\n\nIf anyone finds an open source equivalent, please also share your findings.",
    "544071": "Well, I guess it would be a violation of the rules specific to this competition to use computed data. I just joined and didn't look carefully through the rules. So hopefully this wouldn't be an issue. :-D",
    "544144": "This is a DFT (Density Functional Theory) based method, quantum, clearly in violation of the Rules. \nsee: COMPETITION-SPECIFIC RULES / EXTERNAL DATA\n\"excluding data from quantum mechanics computations made specifically for the competition, and excluding data from quantum mechanics computations on the molecules from the training and test set\""
  },
  "source": "meta"
}