[gmx-users] g_energy for comparing total energies of 2 similar systems

[Peter Kroon]

AFAIK the total energy is usually meaningless. If you want to compare
the relative stability of a bound ion pair versus an unbound one I think
you're better off doing e.g. umbrella sampling.


Peter


On 10-03-17 04:48, #SUKRITI GUPTA# wrote:
> Dear all,
>
>
> I have two systems: 1. metal ion in water with a counter ion present in the bulk & 2. Exactly same system (with same no. of atoms as the previous one) with counter ion present in metal's first solvation shell.
>
>
> Will it be fair to compare the total energies of both the systems obtained after production run using g_energy? Can we say the one with higher negative values is the more stable state?
>
> Also, is it better to compare energies obtained using g_energy without any extra flag or the estimated free energy using the flag -fee in the g_energy command?
>
>
> Regards
>
>
> Sukriti
>
> [https://sixprd0111.outlook.com/owa/service.svc/s/GetFileAttachment?id=AAMkADNjYmY4NDc0LTVjMzUtNDNmOC1hYzdkLTU5NTZhODkwYjVhNwBGAAAAAACBUPJnHBz9Qb1jEGoiHu01BwCW%2B40K8EMKR52f2bViS6X0AAAANaBFAAC1PvQTaUN0S5CzEDGS8lwUAAIr8o3VAAABEgAQAIhFug57qj9Lg6WQKih11Lg%3D&X-OWA-CANARY=h9cz1GMp80awqK7uWU0tmwAfbhpQFtMYCkfwOWcjFqjCjKA5rnYYMRF4FV7Oec3YWfk_SWGzz4s.]
>
> 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>
>
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