Originally Posted By: Kenno
Just in case someone missed Alex' announcement in the new sticky topic, the CGenFF program for automatic atom typing and assignment of parameters and charges by analogy is finally available! At the time this announcement is written, the available version of the CGenFF program is 0.9.0, which requires CGenFF version 2b6.

This is very welcome news. Thank you for all of your efforts.

I do have a question about submitting molecules to the paramchem website. The instructions state that molecules must be in the mol2 format. This, from what I've been able to determine, is a proprietary format. Is SYBYL required? From this post and searches of the charmm documentation, I gather that (a) it is not but (b) CHARMM will not save in this format. Are these conclusions correct?

Assuming that they are, it appears that VMD may be able to save in this format. Can it do this successfully for purposes of submission to the paramchem website?

Thanks again!


Intestinal nematode
Bronx, NY