[gmx-users] energy_group exclusions

[#SUKRITI GUPTA#]

Dear all,


I have a system containing one charged molecule in bulk water and I have frozen the molecule at the centre of the box. I run energy minimization followed by equilibration by NPT for 100ps and finally NVT production run.


I wanted to know if it is needed to use energy group exclusions as my system has only only frozen molecule so there won't be any atom - atom non bonded interaction anyways between 2 frozen atoms, however within this molecule I have 3 atoms, so will their non bonded interaction also cause unrealistic energy values?


Thanks


Sukriti Gupta


[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>