Bo Zhou wrote:
Hi all,
Recently I want to embed a force field (/ Chem. Mater.,/ *17* (23), 5658
-5669, 2005) in gmx. In the paper, It is said that the force field
parameters are consistent with GROMACS. The energy expression has a form
as follows:
E= E(bond) + E(angle) + E(coulomb) + E(vdW)
Note that there is no torsion term, I write an itp file manually and use
“nrexcel 2” in my molecule. I am not sure about how to deal with the
1-4 interactions, because when I include with the opls force field, gmx
still generates 1-4 interactions. Is it necessary for having 1-4
interactions here? If necessary, how to make that force field consistent
with opls ff ?
You can make it do what you want. See chapters 4 & 5 of the manual.
Mark
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