Great! Thanks Tom!

Thanks Tom!

Dear @Tom-1 ,

We have added an example of how to build molecules using Python Scripting in SAMSON, please see SAMSON-Python-Samples > building.

Please let us know if you have any questions or feedback.

Dear @闽乐 ,

In the new version, you can access the control parameters for the visual model via the Inspector. For that, simply select the Adenita visual model and open the Inspector - you can right-click on the Adenita visual model and choose Inspect in the context menu.

See: User guide - Inspecting

Dear @Elsaid ,

This happens because of the Wayland display server on Ubuntu. You can try specifying another display server.

If you launch SAMSON from a terminal, then you could first specify the environment variable QT_QPA_PLATFORM to use the Xorg display server (X11):
export QT_QPA_PLATFORM=xcb

Then start SAMSON in the same terminal. Note, SAMSON is installed in your home directory ~/OneAngstrom/SAMSON-Application/4.0.0/Binaries, you can try starting ./SAMSON-Launcher.sh

If this works, you can try disabling Wayland on your system, for that you will need sudo privileges:

Disable Wayland by uncommenting WaylandEnable=false in the /etc/gdm3/custom.conf Add QT_QPA_PLATFORM=xcb in your ~/.bashrc file.

You might need to restart either the OS or the terminal.

You can check whether your system uses Wayland or X11 by running the following command in the terminal:
echo $XDG_SESSION_TYPE

Hi Chris, thanks again for reaching out! As discussed, this was caused by having ligands with multiple connected components, which Vina cannot dock. We will try to provide clearer error messages to prevent this. Thanks again!

Dear 闽乐 ,

We have fixed some possible issues in Adenita - it should be updated automatically for you. Could you please check whether it works for you?

Hello,

Although I have re-install Ubuntu with 200GB mounted in /, it still stoped around 29

When I run %df -l, it showed below

Filesystem 1K-blocks Used Available Use% Mounted on
udev 131770300 0 131770300 0% /dev
tmpfs 26361104 2888 26358216 1% /run
/dev/nvme0n1p2 191197068 11936596 169478456 7% /
tmpfs 131805512 46716 131758796 1% /dev/shm
tmpfs 5120 4 5116 1% /run/lock
tmpfs 131805512 0 131805512 0% /sys/fs/cgroup
/dev/loop0 9216 9216 0 100% /snap/canonical-livepatch/132
/dev/loop2 289280 289280 0 100% /snap/pymol-oss/98
/dev/loop1 113280 113280 0 100% /snap/core/12834
/dev/loop3 33152 33152 0 100% /snap/snapd/12704
/dev/loop4 63488 63488 0 100% /snap/core20/1405
/dev/loop5 66688 66688 0 100% /snap/gtk-common-themes/1515
/dev/loop6 254848 254848 0 100% /snap/gnome-3-38-2004/99
/dev/loop7 56832 56832 0 100% /snap/core18/2128
/dev/loop8 224256 224256 0 100% /snap/gnome-3-34-1804/72
/dev/nvme0n1p3 758522328 506548 719415232 1% /home
/dev/nvme0n1p1 9755312 5384 9749928 1% /boot/efi
/dev/nvme1n1p1 960379920 77856 911447640 1% /home2
/dev/loop9 52224 52224 0 100% /snap/snap-store/547
tmpfs 26361100 20 26361080 1% /run/user/125
tmpfs 26361100 44 26361056 1% /run/user/1000

I think it is not a space problem though, I don't know how to solve this problems.

please help,

Wonderful, thanks for the tip. It took a little adjustment for me to get familiar with Inspector to just show the new model without the C-H's, but this works well.

Dear @Eva ,

We have improved the performance of surface visual models (Gaussian, Solvent Accessible, and Solvent Excluded surfaces) in certain cases. For example, now animations with them should be much faster. The visual models should be automatically updated for you once you restart SAMSON.

Awesome, thanks for letting us know!

Great, thanks! I will also mess with transparency, etc. in order to see some interactions in more detail.

Dear Elsaid,

we just released an update of the editors which makes it possible to use the current selection to build. This should make it easier to build any polymer you want by repeatedly adding larger and larger groups.

When using the Rectangle selection editor (the default editor, shortcut R), show the context menu (either by right-clicking in the viewport, right-clicking in the Document view, or clicking the green selection widget in the Document view). The third context menu action is Use selection to build:
0_1644692016713_e83ed7a6-57d6-44ce-99d0-73bb958e632c-image.png

Clicking this action automatically switches to the Add editor ands use the selection as a building fragment:
0_1644692230894_100a0c07-d9ca-47c3-9a78-4f6e322c4ad1-image.png

The Use selection to build action is also available in the context menu when the Add editor (shortcut A), Edit bonds editor (shortcut B) and Edit charges editor (shortcut C) are active. Here it is for example in the Add editor:
0_1644692355053_01b3ea45-9fe8-4584-8676-2fcb433572e6-image.png

Best regards,

The SAMSON team at OneAngstrom

Hi Luis, sorry for the delay! Could you please contact us at contact@samson-connect.net? It would be easier to chat / zoom about this so we can focus the development.
Thanks!
best,

Stephane

Dear @Artyom ,

The file is loaded ok. The model and the selection (in orange) are partially hidden by the Fog effect. You can switch off the Fog effect in the Visualization menu > Effects > Fog or modify the Fog parameters in the Preferences (Ctrl/Cmd + K) > Rendering > Fog - set the far distance to 100 A, for example.

You can also check out the User guide: Preferences and User guide: Visualizing documentation.

Dear @Tanish ,

Adenita is a third-party extension developed by external developers. Since it is open-source, we started porting it ourselves to the latest SAMSON. The latest SAMSON compared to the versions of SAMSON which support Adenita has a lot of major changes meaning that the porting process will take quite some time especially together with fixing some issues in Adenita. Currently, we cannot give a time estimate since we work on it occasionally in our free time, but we hope it will be ready in the upcoming months.

We are sorry about the inconvenience.

Thank you for your quick response, it is much appreciated!

Dear @Lauren ,

We have updated the Creating visualizations: Van der Waals visual model tutorial in our Developer Guide.

You can also check out the code samples corresponding to this tutorial here: https://github.com/1A-OneAngstrom/SAMSON-Developer-Tutorials/tree/master/VanDerWaals. The code samples contain more optimized code and some additional functionality.

Great! Thanks for the reply.

Please do not hesitate if you have more questions.

Dear @Oisin ,

Covalent bonds are created based on the interatomic distances. Maybe the atoms are placed too far from each other? Could you please check the distance between atoms in your system - you can do it using the Measure editor by clicking on two atoms consecutively. Could you please attach a .cif file in which you experience the problem such that we could check it.

By the way, are you referring to .cif for biomolecules (mmcif/PDBx format) or .cif for crystals?