[gmx-users] Average crystallographic angles for a triclinic box
Lakshman Ji Verma
lakshmanjivrm at gmail.com
Tue Nov 20 18:02:59 CET 2018
Is there any tool in Gromacs which can give the average box angles?
g_energy only give dimensions in terms matrix parameters but not in terms
of box angles.
On Mon, Nov 19, 2018 at 5:53 PM Justin Lemkul <jalemkul at vt.edu> wrote:
> On 11/19/18 5:42 PM, Lakshman Ji Verma wrote:
> > Hi all,
> > I am trying to validate a force field (ff) for a crystal structure. I
> > done isotropic NPT simulations without restrains.
> > I want to calculate the box length and angle (alpha, beta, gamma) to
> > the validity of the ff. I found one similar thread but it doesn't answer
> > my question.
> If you use isotropic coupling, the angles between the box vectors can't
> change, so they stay at whatever you've set them to at the outset of the
> simulation. If you are working with a crystal, anisotropic coupling may
> be more appropriate as this will be a proper test of the force field,
> since the box can actually deform.
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Office: 301 Fralin Hall
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> Virginia Tech Department of Biochemistry
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