[gmx-users] help with improper angle in gmx
jalemkul at vt.edu
Tue Jan 8 01:47:44 CET 2013
On 1/7/13 6:11 PM, Tom wrote:
> Dear Gromacs Users
> I want to use harmonic type of improper angle potential with opls-aa
> The manu seems not clear.
> Can anyone give an small example about the format in *rtp file
> and ffbond.itp file?
The names of improper_*_*_*_* tell you to what improper the parameters apply.
X, Y, and Z are used to indicate any atom. The only other atoms used are the
types that can be used in those positions, i.e. O_C_X_Y is the improper about a
carbonyl, while Z_N_X_Y is used in amide groups (peptide bonds).
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users