GLYCAM06 has bond types for both S and O2. Bond length and angle parameters are also included in GLYCAM06. Make sure you modify the atomic charges for the connecting oxygen atoms according to the following page: http://glycam.org/docs/help/2014/04/04/sulfating-glycam-residues/ Sulfating GLYCAM Residues | Help for GLYCAM-Web<http://glycam.org/docs/help/2014/04/04/sulfating-glycam-residues/> glycam.org This information is out of date and retained here only for historical purposes. Use the information here at your own risk! These instructions apply to O-sulfation of ... Xiaocong Wang Complex Carbohydrate Research Center The University of Georgia 315 Riverbend Road, Athens, GA, 30602 Tel: (706) 254-7958 E-mail: [log in to unmask] ________________________________ From: Users of GLYCAM & GLYCAM-Web <[log in to unmask]> on behalf of Naveen Kumar Vasudevan <[log in to unmask]> Sent: Thursday, July 13, 2017 3:34:43 PM To: [log in to unmask] Subject: Re: SO3 group bond type for GLYCAM in LAMMPS - reg. No LAMMPS doesn't require specifications for bond order, just requires connectivity information, which I provide via a mol2 file ( it contains bond order). Yes, the partial charges are same it makes sense now, I just wanted to make sure whether the bond types were same or different as per GLYCAM. Thank you for clarifying my doubt.