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Jordy Homing Lam edited this page Sep 15, 2022 · 22 revisions

Welcome to the (Unofficial) Molsoft wiki!

Work SMART, work FAST, work SMILE. Work Molsoft!

ICM-Pro by Molsoft LLC is a very powerful tool in drug design and general structural bioinformatics. However, the documentation is vast and may take time to refer and master. Here, we provide a private unofficial outlook to a list of selected topics. A suggested reading sequence. Note that we are still shaping the Wiki, so please bare with us.

  • Resource for ICM Scripting
  • Basic I/O and Matrix Manipulations
  • Sampling of Conformations in ICM
  • Standard Workouts on Every SDF tables
  • Sanitisation of Molecules
  • Proteins, Nucleic Acids and Decorations
  • Analytical functions and Plots

CARC-on-demand

      • Connection to vpn off-campus. Use vpn.usc.edu
      • Connection to vpn in-campus. Use sslvpn.usc.edu. Instructions are similar to vpn.usc.edu, just change the address. 
    • Use Dashboard - CARC OnDemand (usc.edu) to avoid multiple trivial password typings + DUO, but both discovery1 and discovery2 may be assigned depending on the traffic in discovery1.

ICM Licensing

Flexible License in USC

The ICM Flexible license is available on CARC (discovery1.usc.edu and endeavour.usc.edu) and your own PC.

      • Connection to vpn off-campus. Use vpn.usc.edu
      • Connection to vpn in-campus. Use sslvpn.usc.edu. Instructions are similar to vpn.usc.edu, just change the address. 
    • CARC. If you are using carc, login to the cluster; only discovery1 and endeavour were tested (previously it only works on these two). I would also recommend to use Dashboard - CARC OnDemand (usc.edu) to avoid multiple trivial password typings + DUO, but both discovery1 and discovery2 may be assigned depending on the traffic in discovery1.
    • Linux. In your .flexlmrc file it should contain the following line [email protected]. Put this at your ~/
    • Windows. Select Server when prompted for license. In the location field put @10.103.39.7

Node-locked License (for invited users only)

This is a license locked to specific computers using their MAC address. An explanation on MAC address as well as how to find it in different OS systems goes [here](https://www.cmu.edu/computing/services/endpoint/network-access/mac-address.html#:~:text=A%20MAC%20(Media%20Access%20Control,%2D63%2DC2%2D26.)! It only works if your computer is invited for registration, else skip this section as it will not work. When prompted for a license select the file and it's done.

FAQ

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