AlanineDipeptide: md.i

File md.i, 173 bytes (added by fgygi, at 2016-10-24T21:04:50Z)

Qbox input file for molecular dynamics simulation

Line 
1set nrowmax 64
2load gs.xml
3set xc PBE
4set wf_dyn PSDA
5set scf_tol 1.e-6
6set atoms_dyn MD
7set dt 10
8set thermostat BDP
9set th_temp 400
10randomize_v 600
11run 400 5
12save md.xml