[gmx-users] Question about topology construction.
mark.j.abraham at gmail.com
Fri Mar 21 08:59:47 CET 2014
No, but you can represent the molecule as truly linear using a virtual site
to construct the position of the carbon from the oxygens. See past
discussions on this list.
On Mar 21, 2014 8:40 AM, "sujith ks" <sujithks58 at gmail.com> wrote:
> Hello Justin,
> Thanks for the response. In the EMP2 model the bond angle potential is of
> the harmonic form with the equilibrium angle 180. The only way I could
> include this in the .itp was though [angles].
> The other two options [angle_restraints] and [angle_restraints_z] has a
> different form for the potential.
> So, since you said linear angles has some issues, is there another way I
> represent the angle potential.
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