[gmx-users] Re: help with improper angle in gmx
dnaafm at gmail.com
Tue Jan 8 16:34:21 CET 2013
Thanks for your reply, Justin!
I knew that gmx use as the follows for opls aa:
; Improper OPLS dihedrals to keep groups planar.
; (OPLS doesnt use impropers for chiral atoms).
; Since these functions are periodic of the form 1-cos(2*x), they are
; implemented as proper dihedrals [1+cos(2*x+180)] for the moment,
; to keep things compatible.
; The defines are used in ffoplsaa.rtp or directly in your .top file.
; O?-C -X -Y improper torsion. C can be C_2 or C_3 too.
#define improper_O_C_X_Y 180.0 43.93200 2
But if it is possible to choose the function type: harmonic type (f.t y.
Where to assign function type number? Thanks!
On Mon, Jan 7, 2013 at 7:48 PM, <gmx-users-request at gromacs.org> wrote:
> Re: help with improper angle in gmx (Justin Lemkul)
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