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Author: Admin | 2025-04-27
Configure the TeraChem interface Verify that the entries are correct; if necessary, edit entries (replace X's with current version) and click 'Submit': TeraChem version: X.XXX TeraChem directory: /usr/local/TeraChem TeraChem environment setup script: /usr/local/TeraChem/SetTCVars.sh Click the 'Submit' button for the changes to take effect Click 'Return', 'Return to Admin', and 'Logout' to exit the WebMO administration page Login as a WebMO user, and run a test job using TeraChem as the computational engine XTB 6.X xTB is Free and Open Source Software (FOSS) distributed under GNU LGPL 3.0 license. Visit the grimme-lab/xtb github repository and note the latest release, eg, "xtb version 6.5.1" Download the most recent version of xtb-x.x.x-linux-x86_64.tar.xz from github $ cd {download_dir} $ curl -OL https://github.com/grimme-lab/xtb/releases/download/v6.5.1/xtb-6.5.1-linux-x86_64.tar.xz Install xtb-x.x.x-linux-x86_64.tar.xz $ sudo su - # cd /usr/local # tar xvf {download_dir}/xtb-6.5.1-linux-x86_64.tar.xz # chown -R root:root xtb-6.5.1 # ln -s xtb-6.5.1 xtb # exit Verify installation $ /usr/local/xtb/bin/xtb --version Run a test job from the command line $ cd ~ $ mkdir -p test/xtb $ cd test/xtb $vi example i $coord 0.00000000000000 0.00000000000000 -0.73578586109551 o 1.44183152868459 0.00000000000000 0.36789293054775 h -1.44183152868459 0.00000000000000 0.36789293054775 h $end {esc}:wq{enter} $ /usr/local/xtb/bin/xtb example >example.out $ more example.out Configure WebMO to use xTB as a computational engine Login to WebMO as user 'admin' Click 'Interface Manager' to configure the interfaces to any computational chemistry packages that you have installed on your system Click the 'Enable interface' icon for xTB Click the 'Edit interface' icon to configure the xTB interface Verify that the entries are correct; if necessary, edit entries and click 'Submit' XTB version: 6.5 XTB directory: /usr/local/xtb Cores: Min=1, Max=1, Default=1 (Pro/Enterprise only; more according to architecture) Click 'Return', 'Return to Admin', and 'Logout' to exit the WebMO administration page Login as a WebMO user, and run a test job using xTB as the computational engine Optionally, if ORCA is installed, configure ORCA to access xTB $ sudo su - # cd /usr/local/orca_X_X_X_linux_x86-64_openmpiXXX [orca binary file] # ln -s /usr/local/xtb/bin/xtb otool_xtb # exit Note that xTB needs to be re-linked whenever an updated version of ORCA is installed. Documentation can be found at xtb-docs.readthedocs.io.
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