[gmx-users] Question about embedding a force field with no torsion term

Bo Zhou zhoubo81 at gmail.com
Wed Nov 21 15:21:44 CET 2007

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 ?


Thanks in advance!

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20071121/d237fbcc/attachment.html>

More information about the gromacs.org_gmx-users mailing list