SetGlobas/MolHandling(fixes)/DicePlayer Translation

Fixed Numerus functions in the SetGlobals file and MolHandling, translated DicePlayer and tested till printing of initial geometry for cyc==1

Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
This commit is contained in:
2021-09-25 15:30:40 -03:00
committed by Vitor Hideyoshi
parent 2f9cecee34
commit 316acf4761
13 changed files with 725 additions and 423 deletions

View File

@@ -1,5 +1,5 @@
# diceplayer
initcyc = 1
initcyc = 1
maxcyc = 3
opt = NO
nprocs = 2
@@ -10,12 +10,12 @@ altsteps = 20000
# dice
ncores = 1
nmol = 1 100
dens = 0.75
nmol = 1 100
dens = 0.75
nstep = 40000 60000 50000
isave = 1000
ljname = phb.pot
outname = phb
# Gaussian
level = MP2/aug-cc-pVTZ
level = MP2/aug-cc-pVTZ