Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
P
python-tools
Manage
Activity
Members
Labels
Plan
Issues
Issue boards
Milestones
Wiki
Requirements
Code
Merge requests
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Snippets
Locked files
Build
Pipelines
Jobs
Pipeline schedules
Test cases
Artifacts
Deploy
Releases
Package registry
Container registry
Model registry
Operate
Environments
Terraform modules
Monitor
Incidents
Analyze
Value stream analytics
Contributor analytics
CI/CD analytics
Repository analytics
Code review analytics
Issue analytics
Insights
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
GitLab community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
Germain Clavier
python-tools
Commits
c5ad5aeb
Unverified
Commit
c5ad5aeb
authored
Feb 14, 2022
by
Germain Clavier
Committed by
GitHub
Feb 14, 2022
Browse files
Options
Downloads
Patches
Plain Diff
Delete Catechol.lmp
parent
bc3fc88f
No related branches found
No related tags found
No related merge requests found
Changes
1
Show whitespace changes
Inline
Side-by-side
Showing
1 changed file
lammps/Catechol.lmp
+0
-74
0 additions, 74 deletions
lammps/Catechol.lmp
with
0 additions
and
74 deletions
lammps/Catechol.lmp
deleted
100644 → 0
+
0
−
74
View file @
bc3fc88f
# C6 H6 O2
56 atoms
3 atom types
0.000000000000 10.082000000000 xlo xhi
0.000000000000 5.518000000000 ylo yhi
0.000000000000 9.614160349418 zlo zhi
0.000000000000 4.855417007673 0.000000000000 xy xz yz
Masses
1 12.01100000 # C
2 1.00800000 # H
3 15.99900000 # O
Atoms # charge
1 1 0.000000 1.194344386069 2.026540680000 1.063902984267
2 1 0.000000 -3.326593258693 1.962366340000 9.481677219803
3 1 0.000000 -2.239400567677 2.783555100000 9.275357338704
4 1 0.000000 3.363746339105 3.695570140000 0.632611750992
5 1 0.000000 2.656023994614 3.766917880000 1.821691103008
6 1 0.000000 1.573974031375 2.931216780000 2.035798453989
7 2 0.000000 -0.262659491598 1.405434600000 1.881491180381
8 2 0.000000 -4.322407732749 0.656090200000 8.709467860538
9 2 0.000000 -1.738053251892 2.724788400000 8.404698977461
10 2 0.000000 4.128707699770 4.289693200000 0.463402528842
11 2 0.000000 2.889191770972 4.432609400000 2.470839209800
12 2 0.000000 1.036242818900 2.947163800000 2.882325272755
13 3 0.000000 0.123700577619 1.178865520000 1.201577760470
14 3 0.000000 -3.713242804253 1.114084200000 8.479112578566
15 1 0.000000 6.274364117767 4.785540680000 3.743177190442
16 1 0.000000 5.568718770202 4.721366340000 4.939563304324
17 1 0.000000 4.481526079187 0.024555100000 5.145883185422
18 1 0.000000 4.104962164732 0.936570140000 4.174468423717
19 1 0.000000 4.812684509223 1.007917880000 2.985389071701
20 1 0.000000 5.894734472462 0.172216780000 2.771281720720
21 2 0.000000 7.731367995435 4.164434600000 2.925588994328
22 2 0.000000 6.564533244259 3.415090200000 5.711772663589
23 2 0.000000 3.980178763402 5.483788400000 6.016541546666
24 2 0.000000 3.340000804067 1.530693200000 4.343677645867
25 2 0.000000 4.579516732865 1.673609400000 2.336240964909
26 2 0.000000 6.432465684936 0.188163800000 1.924754901953
27 3 0.000000 7.345007926218 3.937865520000 3.605502414239
28 3 0.000000 5.955368315762 3.873084200000 5.942127945561
29 1 0.000000 3.661072621604 3.491459320000 8.550257365151
30 1 0.000000 8.182010266366 3.555633660000 0.132483129615
31 1 0.000000 7.094817575350 2.734444900000 0.338803010713
32 1 0.000000 1.491670668568 1.822429860000 8.981548598426
33 1 0.000000 2.199393013059 1.751082120000 7.792469246410
34 1 0.000000 3.281442976298 2.586783220000 7.578361895429
35 2 0.000000 5.118076499271 4.112565400000 7.732669169037
36 2 0.000000 9.177824740422 4.861909800000 0.904692488880
37 2 0.000000 6.593470259565 2.793211600000 1.209461371957
38 2 0.000000 0.726709307903 1.228306800000 9.150757820576
39 2 0.000000 1.966225236701 1.085390600000 7.143321139617
40 2 0.000000 3.819174188773 2.570836200000 6.731835076662
41 3 0.000000 4.731716430054 4.339134480000 8.412582588948
42 3 0.000000 8.568659811926 4.403915800000 1.135047770852
43 1 0.000000 -1.418947110094 0.732459320000 5.870983158976
44 1 0.000000 -0.713301762529 0.796633660000 4.674597045094
45 1 0.000000 0.373890928486 5.493444900000 4.468277163995
46 1 0.000000 0.750454842941 4.581429860000 5.439691925701
47 1 0.000000 0.042732498450 4.510082120000 6.628771277717
48 1 0.000000 -1.039317464789 5.345783220000 6.842878628698
49 2 0.000000 -2.875950987762 1.353565400000 6.688571355090
50 2 0.000000 -1.709116236585 2.102909800000 3.902387685829
51 2 0.000000 0.875238244271 0.034211600000 3.597618802752
52 2 0.000000 1.515416203606 3.987306800000 5.270482703551
53 2 0.000000 0.275900274809 3.844390600000 7.277919384509
54 2 0.000000 -1.577048677263 5.329836200000 7.689405447464
55 3 0.000000 -2.489590918544 1.580134480000 6.008657935179
56 3 0.000000 -1.099951308089 1.644915800000 3.672032403857
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment