francesco oteri wrote:
Dear Gromacs users,
I am working on a program that need topology parsing.
I am using the OPLSAA forcefield and I noticed that in ffbonded.itp file
belonging to this force field there are these strange lines:
[ dihedraltypes ]
; i j k l func coefficients
; Added DvdS for Quartz simulations
SI OS 1 0.000 3.766 3
SI OH 1 0.000 3.766 3
If it describes dihedral definition, how is possible having only two
atom types?
Those are the central two atoms in the dihedral, i.e. atoms j and k in the
i-j-k-l notation for a dihedral.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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