[gmx-users] Question about embedding a force field with no torsion term
zhoubo81 at gmail.com
Wed Nov 21 15:21:44 CET 2007
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 ?
Thanks in advance!
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