[gmx-users] Sulfate ion parameters

[#SUKRITI GUPTA#]

Dear gromacs users,


I wanted to simulate sulphate ions in water using oplsaa force field but I couldn't find parameters for sulphur and oxygen atoms of sulphate ions in the oplsaa force field files. Can anyone suggest from where can I get these parameters?


Charmm force field has the parameters for sulphate ions, so is it possible to use those parameters itself for simulations? Also the partial charges given in charmm force field to S and O of sulphate ions do not add up to -2. (S +1.33, O -0.78) So how to select the correct partial charges here?


Thanks and Regards

Sukriti


[https://sixprd0111.outlook.com/owa/service.svc/s/GetFileAttachment?id=AAMkADNjYmY4NDc0LTVjMzUtNDNmOC1hYzdkLTU5NTZhODkwYjVhNwBGAAAAAACBUPJnHBz9Qb1jEGoiHu01BwCW%2B40K8EMKR52f2bViS6X0AAAANaBFAAC1PvQTaUN0S5CzEDGS8lwUAAIr8o3VAAABEgAQAIhFug57qj9Lg6WQKih11Lg%3D&X-OWA-CANARY=h9cz1GMp80awqK7uWU0tmwAfbhpQFtMYCkfwOWcjFqjCjKA5rnYYMRF4FV7Oec3YWfk_SWGzz4s.&retryCount=3]

Sukriti Gupta (Ms) | PhD Student | Energy Research Institute @ NTU (ERI at N) | Nanyang Technological University
N1.3-B4-14, 50 Nanyang Avenue, Singapore 639798
Tel: (65) 81164191 GMT+8h | Email:sukriti002 at e.ntu.edu.sg | Web:erian.ntu.edu.sg<http://www.ntu.edu.sg/home/xuzc/People.html>