Dice Processes

This commit creates and fixes the Dice process: NVT.ter, NPT.ter, NPT.eq

Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
This commit is contained in:
2021-11-26 13:14:59 +00:00
parent 0d877e3dce
commit 49d509029f
17 changed files with 272 additions and 5805 deletions

View File

@@ -1,5 +1,4 @@
# diceplayer
initcyc = 1
maxcyc = 3
opt = NO
nprocs = 4
@@ -10,13 +9,13 @@ altsteps = 20000
# dice
ncores = 3
nmol = 1 100
nmol = 1 50
dens = 0.75
nstep = 40000 60000 50000
isave = 1000
ljname = phb.pot
ljname = phb.ljc
outname = phb
init = yes
randominit = first
# Gaussian
level = MP2/aug-cc-pVTZ
level = MP2/aug-cc-pVTZ