[gmx-users] Problems with energy minimization

Mark Abraham mark.j.abraham at gmail.com
Thu Dec 17 01:00:17 CET 2015


The answer lies why you are doing em...


On Thu, 17 Dec 2015 04:43 ibrahim khalil <ibrahim.khalil.chem at gmail.com>

> Dear GROMACS users,
> I am simulating a curved carbon nanotubes in GROMACS. When I do the energy
> minimization to the structure, I am getting different types of structures
> depending on the value of 'emtol'.
> For instance, if the emtol value is very small (below 100) the structure
> has a lot of roughness and if the emtol is large (greater than 1000) the
> structure is more or less the same to the initial structure.
> If I am having an emtol of about 300, the roughness is minimized (yet, it
> is present)
> My question is, how can i decide which value of emtol is to be used?
> Any thought on this or any help would be highly appreciated.
> Thanks in advance
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