Fixes Continue from Last Run and Implements Geoms File

2023-06-10 23:56:57 -03:00
parent d0be244d3c
commit 8bed68c451
6 changed files with 49 additions and 14 deletions
--- a/control.example.yml
+++ b/control.example.yml
@@ -11,13 +11,13 @@ diceplayer:

    dice:
        nmol: [1, 100]
-        dens: 1.0
+        dens: 1.5
        nstep: [2000, 3000]
        isave: 1000
        outname: 'phb'
        progname: '~/.local/bin/dice'
        ljname: 'phb.ljc'
-        randominit: 'first'
+        randominit: 'always'

    gaussian:
        qmprog: 'g16'