Polymer geometric structure optimization software?

Gaussian software can do this; it has a prerequisite input software for this purpose, called Gaussian View. After entering the molecular formula in this software and performing optimization, the conformation with the lowest energy, as well as the spatial configuration, can be obtained!

Thank you! But when using Gauss to work with polymers, the computational load is extremely high. I wonder if some molecular mechanics simulation software, such as HyperChem and Material Studio, have this functionality.

In fact, HyperChem is also an input software for Gaussian. If you have used Gaussian before, you will know that if you only want to determine the most favorable conformation of a molecular chain, that is, if you merely want to optimize the molecular structure, there is no need to use Gaussian for extensive calculations. You just need to enter the structure of your molecular chain and click on optimize to achieve your goal! Both of these software programs can be downloaded from the Internet, but if you plan to use them for things like publishing papers where copyright issues are involved, it’s better to purchase the legitimate versions! Every software comes with a help section; take a look there – it should be able to solve your problem! Generally, Gaussian is not used for the calculation of polymer chains, as it might take months to compute just one chain! :victory: Last edited by lclmary on 2007-12-7 23:29 ]

When performing geometric optimization using ForceField or Discover in Material Studio, the final optimization results are highly dependent on the initial configuration you provide; ultimately, only an energy minimum value near the initial configuration can be obtained, and it is not possible to find the energy minimum value of that polymer chain.

When it comes to calculations, one shouldn’t be afraid of hassle; the more complicated it is, the less useful it becomes. If you master it, you’ll be at an advantage.