[gmx-users] Problems with energy minimization

ibrahim khalil ibrahim.khalil.chem at gmail.com
Wed Dec 16 19:42:42 CET 2015

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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