[gmx-users] Transference of dihedral potentials between united atom and all-atom force fields

Peter Stern peter.stern at weizmann.ac.il
Sat Jun 29 18:39:54 CEST 2019

No, of course not.  United atom potentials are optimized taking into account that the hydrogens are not included.  Think about it.  If you use the United atom dihedral potential in an all-atom force field you will also be adding to that all the dihedral potentials which include the hydrogen atoms.  Clearly this is not going to be the same for a particular C-C bond.

And in general, you cannot transfer parameters from one force field to another.  I think that has been emphasized repeatedly in this forum.


Sent from my iPhone

On Jun 29, 2019, at 2:10 PM, Pragati Sharma <pragati2325 at gmail.com<mailto:pragati2325 at gmail.com>> wrote:

Hello gromacs users,

I have a query regarding transference of dihedral potentials between united
atom and all-atom force fields. Suppose, for a dihedral of four carbon
atoms in polybutadine (united atoms: CH2-CH=CH-CH2). Can I use the same
dihedral potentials or force constants for the same set of atoms in an
all-atom force field where carbon and hydrogens are treated separately
while keeping the potential functions same.

Thanks, Pragati
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