[gmx-users] prodrg and charge groups

Title: prodrg and charge groups I don't know if this has already been discussed, but I'm wondering how the charges and charge groups are assigned by PRODRG. I'm curious about this because I have been using it for a few similar ligands which all contain a steroid (estradiol) moiety. In the

Re: [gmx-users] prodrg and charge groups

Diane, I can't speak to charge groups, but in terms of charges, I think I remember that prodrg has a number of disclaimers about its charges. Personally, I would be rather reluctant to use prodrg charges for simulating ligands. A fast alternative would be to download the Antechamber package,