Thank you Xiao and Lachele, I will refer this page.
Naveen Kumar Vasudevan, Graduate student,
The Xi Research Lab,
Dept. of Chemical Engineering, McMaster University,
JHE- 296, 1280 Main St. W., Hamilton, ON L8S 4L7, Canada
Email: [log in to unmask] ; Tel: +1(647) 629-1562
The page Xiao referenced is out of date (as it says at the top).
On Fri, Jul 14, 2017 at 1:22 AM, Xiaocong Wang <[log in to unmask]> wrote:
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:
This information is out of date and retained here only for historical purposes.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 ...
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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.
Athens, GA USA