[gmx-users] Average crystallographic angles for a triclinic box
jalemkul at vt.edu
Tue Nov 20 00:52:53 CET 2018
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 have
> done isotropic NPT simulations without restrains.
> I want to calculate the box length and angle (alpha, beta, gamma) to check
> 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.
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
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jalemkul at vt.edu | (540) 231-3129
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