GROMACS version: 2018.4
GROMACS modification: No
I have a problem. I created DGDG membrane and used gmx energy to check potential energy (after energy minimization and after equilibration). The problem is that I use old parameters and new parameters, which I found in my old colleague’s folder. The old parameters give my potential energy -2,510^-5
The new parameters give me
But I think new parameters are more appropriate?
I underlined differences in old parameters. For me C1 should have a higher charge (0.300 instead of 0.170) because it is between two electronegative Oxygens and C in glycerol instead of 0.280 should have a lower charge.
- Which parameter I should use old or new?
- Lower potential energy = better parametrization??? I thought that I probably need to check some membrane parameters like area per lipid/width of membrane/molecular order parameter etc. to know that.
I found also some publications about that, this one describes some charges
Thanks in advance for all your advice.