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

#SUKRITI GUPTA# SUKRITI002 at e.ntu.edu.sg
Fri Mar 10 04:48:14 CET 2017

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?




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>

More information about the gromacs.org_gmx-users mailing list