Monte Carlo Conformer Search

Previous Topic Next Topic
classic Classic list List threaded Threaded
1 message Options
Reply | Threaded
Open this post in threaded view

Monte Carlo Conformer Search

I am new to openbabel so I apologize if this is a simple issue:

I am trying to generate a large number of conformers using a random monte carlo approach, but only keep the unique conformers with a relative energy lower than some energy cutoff. I have two questions:

1. Is the --random or --weighted conformer search options a true monte carlo approach?

2. I have found convenient ways to generate conformers below some energy cutoff using the systematic conformer generator (--confab) and the genetic algorithm. Is there a way to do this with the --random or --weighted conformer search options?