[gmx-users] MM dihedral scanning

Mohsen Ramezanpour ramezanpour.mohsen at gmail.com
Thu Jan 12 21:18:49 CET 2017

Dear Gromacs users,

For parameterization of a molecule in Charmm36, I have got the QM scanning
and partial charges from GAMMP server. However, the fitted parameters are
not good enough.
I decided to do the MM scanning and try to get better parameters for the

Unfortunately, I do not have any experience with this part, and I could not
find any tutorial for how to do this in Gromacs.
I was wondering if you are aware of any tutorial which could help me to
overcome this challenging step.

There are three parts of molecule which I am interested in its dihedral
parameters that I am stuck in it for a while:
1) (*2,2-Diethyl-1,3-dioxolane*)

dihedrals of O-C-CH2-CH3


dihedral of CH3-N-CH2-CH2

Many thanks in advance for any suggestion.


*Rewards work better than punishment ...*

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