Timeline


and

2016-10-24:

21:15 AlanineDipeptide edited by fgygi
(diff)
21:12 ala2_md_econste.png attached to AlanineDipeptide by fgygi
Plot of the Kohn-Sham energy and constant of the motion
21:05 md.r attached to AlanineDipeptide by fgygi
Qbox output file for the molecular dynamics simulation
21:04 md.i attached to AlanineDipeptide by fgygi
Qbox input file for molecular dynamics simulation
21:00 AlanineDipeptide edited by fgygi
(diff)
20:54 gs.r attached to AlanineDipeptide by fgygi
Qbox output file for the ground state calculation
20:49 ala2.i attached to AlanineDipeptide by fgygi
Unit cell definition and atomic positions for ground state calculation
20:47 gs.i attached to AlanineDipeptide by fgygi
Qbox input file for ground state calculation

2016-10-20:

19:09 Ticket #19 (Torsion constraints cannot be enforced for an angle of 180 degrees) created by fgygi
Torsion constraints with an angle of 180 degrees cannot enforced. The …

2016-10-18:

14:11 AlanineDipeptide edited by fgygi
(diff)
14:06 AlanineDipeptide created by fgygi
13:55 Examples edited by fgygi
(diff)

2016-10-07:

00:11 Ticket #18 (qso2qe.py script not working on RHEL installations) created by fgygi
Using the qso2qe.py script on ANL cetus causes an error. The problem …
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