Hi
I watched this webinar “Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub”
I am very happy to see that we can use the latest version of IQmol to build an AMBER system. I want to build an AMBER system for a crystal structure using IQmol. I want to do QM/MM calculations on a crystal using Qchem software.
I downloaded the latest version of IQmol (3.1) for Windows from IQmol Download
But when I go to the calculation option in IQmol top row I want to choose Amber system builder. I couldn’t find this option. There are only three options (qchem setup, job monitor, and edit servers) similar to the previous version of IQmol.
What should I do to incorporate all the options (Edit amber config, amber system builder, and amber input generator) to help me build an AMBER system using IQmol?
You can generate Q-Chem input files from AMBERTOOLS and AMBER. Perhaps that would be a better choice.
Hi @Aarzoo , thanks for the question! I answered this in the Webinar 72 thread, but will post the answer here too, in case it’s useful to other folks.
This feature is not yet in the released version of IQmol, and is instead in the IQmol-3 GitHub repository, under the gromacs branch. You’ll have to clone that repository and build IQmol on your own machine in order to use it. (And thanks to Jim for his suggestion, as well— that’s a good alternative, if you’re not able to build IQmol on your system for whatever reason!) I’ll be sure to post an update in this thread whenever the feature is available in the released IQmol version.
Thanks, @jimkress and @shannon.houck for your suggestions. I will try to do it with Ambertools and Amber.