On 4/29/20 7:11 PM, lazaro monteserin wrote:
Dear Dr. Lemkul it could be possible use that angle.index with the selected
dihedrals written by hand as index file for gmx angle for dihedral
Principal Component Analysis?
You can create index groups however you like for whatever analysis you
want to perform.
-Justin
Kindly,
Lazaro
On Wed, Apr 29, 2020 at 7:23 PM Justin Lemkul <jalem...@vt.edu> wrote:
On 4/29/20 5:01 PM, lazaro monteserin wrote:
Dear gromacs users,
Is there any way to tell gmx mk_angndx to create the index file with
dihedral angles from a (.tpr) for specific atom numbers (atom level, e.g
1,
2, 3) from my molecule?
mk_angndx is designed for distributions of similar angles (e.g.
evaluating force field sampling). If you want to compute specific
angles, use make_ndx or simply write the index groups by hand.
-Justin
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Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
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Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.thelemkullab.com
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