[tsscds] View of /branches/vdw/examples/FA_biasH2.dat
View of /branches/vdw/examples/FA_biasH2.dat
 Parent Directory
|  Revision Log
Revision 327 -
( download)
( annotate)
Sun Mar 17 09:19:13 2019 UTC
(5 years, 2 months ago)
by tsscds
File size: 441 byte(s)
dat files updates
--General section--
molecule FA
LowLevel pm7 threads=1
HighLevel b3lyp/6-31g(d,p)
HL_rxn_network complete
charge 0
mult 1
--CDS section--
sampling canonical
temp 5000
ntraj 1
nbondsform 1
4 5
nbondsbreak 2
3 5
1 4
kapparep 100
kappa 100
iexp 1.0
rmin 0.5
irange 10
--BBFS section--
freqmin 200
fastmode
--Screening of the structures section--
avgerr 0.0001
bigerr 1
thdiss 0.1
--Kinetics section--
Rate microcanonical
EKMC 150
|
