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? -- View this message in context: http://forums.openbabel.org/Monte-Carlo-Conformer-Search-tp4659639.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, SlashDot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
