feat: reads potentions from ljc file

2026-03-16 01:24:01 -03:00
parent 30be88e6b4
commit 0763c4a9e1
19 changed files with 250 additions and 210 deletions
--- a/control.example.yml
+++ b/control.example.yml
@@ -3,7 +3,7 @@ diceplayer:
    switch_cyc: 3
    max_cyc: 5
    mem: 24
-    ncores: 5
+    ncores: 20
    qmprog: 'g16'
    lps: no
    ghosts: no
@@ -11,14 +11,15 @@ diceplayer:

    dice:
        nprocs: 4
-        nmol: [1, 100]
+        nmol: [1, 1000]
        dens: 1.5
        nstep: [2000, 3000]
-        isave: 1000
+        isave: 0
        outname: 'phb'
        progname: '~/.local/bin/dice'
-        ljname: 'phb.ljc'
+        ljname: 'phb.ljc.example'
        randominit: 'always'
+        seed: 12345

    gaussian:
        qmprog: 'g16'