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    • A

      UFF setting to Hydrogenated DWCNT
      SAMSON Extensions • • Andrea

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      Stephane

      Hi Andrea, sorry for the delay. Typization is normally performed automatically (this is a benefit of this SAMSON Element, as described in the paper Artemova, S., Jaillet, L., & Redon, S. (2016). Automatic molecular structure perception for the universal force field. Journal of computational chemistry, 37(13), 1191-1205.). The typization functions are there when you know for sure that you would like to use a different typization, but even then you should refer to the original UFF paper to make sure this is what you want.

    • E

      Publishing an element questions (license + co-development)
      Apps • • Elisa

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      E

      Dear all,

      Thanks for the answers. it was very helpful, we would probably then choose BSD-3 to make sure we stay compatible with SAMSON.

      Best regards,

      Elisa

    • Y

      How can I download 'academics' elements?
      Getting started • • Yongjun

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      Admin

      Hello, could you please contact us by email (please reply to the registration email) so we can see what we can do?

      Thanks!

      The SAMSON team

    • A

      Lennard Jones simulator, epsilon value
      Feature requests • • Andrea

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      DmitriyMarin

      Dear @Andrea ,

      We have updated the Lennard-Jones Interaction Model SAMSON Element, now you can set the smaller epsilon parameter. The SAMSON Element should be updated automatically once you launch SAMSON with an Internet connection.

    • C

      Basic atom display for big systems
      Feature requests • • Cyril

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      DmitriyMarin

      Rendering of spheres is fast, it is done on GPU, rendering of disks should not make it much faster. It is the Document view, which makes it slower for bigger systems, but it will be faster in the next SAMSON version.

      If you want to see the flat visualization of atoms, you can modify the rendering preferences via changing the lightning preferences in SAMSON (see User guide: Visualizing. Lightning section). Basically, in the SAMSON preferences (Ctrl/Cmd+K) go to Rendering > Lightning: set the light intensity for first and second lights to zero; set the ambient light to 1 and the Fresnel intensity to 0.

    • K

      STL Exporter?
      Feature requests • • Kava

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      DmitriyMarin

      Hello @Kava ! Thank you for your interest in SAMSON. As far as we know, no one is currently working on the STL exporter. But this would be a really nice feature. For the efficiency and speed reasons, the Gaussian surface is generated on GPU. Therefore, we don't have direct access to resulting shapes and it won't be that easy to export these shapes. We will see what we can do.

      Another possibility is to program the Gaussian surface on CPU yourself and export the resulting shape in the STL file (see Documentation for developers).

    • C

      Crystal expander
      Feature requests • • Cyril

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      DmitriyMarin

      Thank you for the suggestion, @Cyril !
      Yes, for now, it is possible only with an importer for crystallographic .cif files. There is a possibility to replicate crystals thanks to the Crystal Creator App, but it does not expand them periodically with bond connections. We will see what we can do.

    • E

      Editor names not showing in GUI
      Apps • • Elisa

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      E

      Thanks!! Solved!

    • Laëtitia

      Asynchronous event with QtConcurrent
      GUI • • Laëtitia

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      Laëtitia

      Hi Stephane,

      thanks for your answer, I'll do that then.

      Best

      Laëtitia

    • C

      Selection of bond locations
      Feature requests • • Cyril

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      DmitriyMarin

      Thank you @Cyril for the suggestion. We will see whether to add it as a feature in the next version of SAMSON or implement it as a SAMSON Element.

      For now, you can use Python Scripting in SAMSON. To use the Python Scripting SAMSON Element you will need to have a specific version of Python installed. Please, check the Python Scripting installation instructions for SAMSON. You can also check the SAMSON Python Scripting tutorials and documentation.

      The sample script for this task can be found below. You can either copy it inside of the Python Scripting console in SAMSON, or save it as a .py file and open this file in SAMSON when you need to execute this script.

      ''' This example shows how to select bonds which center lies in between of two planes: z_min and z_max If you want to select bonds which center lies on a specific plane, just set z_min=z_max ''' # Get an indexer of all bonds in the active document. Here we use SAMSON Node Specification Language to get only bonds allBondsIndexer = SAMSON.getNodes('node.type bond') # two planes: 1.7A and 2.3A z_min = Quantity.angstrom(1.7) z_max = Quantity.angstrom(2.3) for bond in allBondsIndexer: # a loop over an indexer # compute the z-axis center of the bond bondCenterZ = (bond.leftAtom.getZ() + bond.rightAtom.getZ()) / 2.0 # check whether the bond lies in between of desired planes if bondCenterZ >= z_min and bondCenterZ <= z_max: # select the bond by setting the selectionFlag to True bond.selectionFlag = True allBondsIndexer.clear() # clear an indexer
    • C

      New function: invert selection
      Feature requests • • Cyril

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      DmitriyMarin

      There is an invert selection feature in SAMSON: right-click on the selection (either in the Document view or in the viewport), and in the context menu select Invert selection
      0_1549532475757_InvertSelection.png

    • C

      Statistic on current selection
      Feature requests • • Cyril

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      C

      It works great ! Thanks a lot !

    • A

      Downloading element with "Academic" access
      SAMSON Extensions • • Antoniya

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      Andrea 0

      wonderful!
      Thanks

    • A

      SAMSON SDK doesn't see any elements
      Getting started • • Andrii

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      A

      Thanks, SAMSON SDK 7 works properly, but v6 still not (I've checked all requirements and followed installation steps from the instruction). Still, I've got working version of SDK, so thank you again)

    • S

      Solved academic elements
      Getting started • • sudhir

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      Stephane

      Sorry about the delay. Your academic email ID has been confirmed and you now have access to academic elements.

    • Laëtitia

      Import new "version" of the molecule
      GUI • • Laëtitia

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      Stephane

      Ok thanks! We'll see how we could do that!

    • D

      Installation of Python scripting element
      SAMSON Extensions • • Diana 0

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      DmitriyMarin

      Great! Diana, thank you very much for providing good descriptions of your problem and solution - it might help others experiencing the same problem.

      Sorry for the issue. Yes, the Python version is important since the Python Scripting Element is linked to a particular version of the Python library.

    • E

      Receiving signal when creating new Document
      Apps • • Elisa

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      E

      Thank you both, I will use the timer as a workaround for now.

      Seems 0.8.0 is going to have a lot of interesting changes :)

    • Laëtitia

      Get the atom xyz file coordinates
      Modeling • • Laëtitia

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      Laëtitia

      oh you're right there is a 100 coefficient, it's giving me the coordinate in pm. Didn't think about that.
      thank you very much.

    • Laëtitia

      Build a Debug mode on linux
      Getting started • • Laëtitia

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      DmitriyMarin

      Good luck @Laëtitia !
      You can check https://github.com/1A-OneAngstrom/SAMSON-Developer-Tutorials/tree/develop for some SAMSON Elements Samples. We will be adding more soon.

      Feel free to ask questions!