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lines changed Original file line number Diff line number Diff line change @@ -20,15 +20,12 @@ solution/create.data
2020solution/create.lmp
2121solution/create.log
2222solution/minimize.data
23- solution/minimize.ipynb
2423solution/minimize.lmp
2524solution/minimize.log
2625solution/equilibrate.data
27- solution/equilibrate.ipynb
2826solution/equilibrate.lmp
2927solution/equilibrate.log
3028solution/shearing-ions.dat
31- solution/shearing.ipynb
3229solution/shearing.lmp
3330solution/shearing.log
3431solution/shearing.png
Original file line number Diff line number Diff line change @@ -20,7 +20,6 @@ decorate.png
2020decorate-Si.histo
2121decorate.species
2222deform.data
23- deform.ipynb
2423deform.lmp
2524deform.log
2625deform-mod.data
@@ -30,7 +29,6 @@ deform-Si.histo
3029deform.species
3130reaxCHOFe.inc
3231relax.data
33- relax.ipynb
3432relax.lmp
3533relax.log
3634relax-O.histo
Original file line number Diff line number Diff line change 1+ # LAMMPS Tutorial manifest file. This file determines what is downloaded when.
2+ # comments start with a # as the first character.
3+ # comments and empty lines are ignored
4+ ##############################################################################
5+ # 1) input file templates
6+ # the first file will be automatically loaded
7+ CNT.data
8+ mixing.lmp
9+ M-M_post.mol
10+ M-M_pre.mol
11+ M-M.rxnmap
12+ M-P_post.mol
13+ M-P_pre.mol
14+ M-P.rxnmap
15+ polymerize.lmp
16+ P-P_post.mol
17+ P-P_pre.mol
18+ P-P.rxnmap
19+ solution
20+ styrene.mol
21+
22+ # 2) solution files
23+ # only downloaded on request
24+ CNT.data
25+ mixing.log
26+ mixing.restart
27+ M-M_pre.mol
28+ M-P_post.mol
29+ M-P.rxnmap
30+ polymerize.log
31+ P-P_post.mol
32+ P-P.rxnmap
33+ mixing.data
34+ mixing.lmp
35+ mixing.png
36+ M-M_post.mol
37+ M-M.rxnmap
38+ M-P_pre.mol
39+ polymerize.data
40+ polymerize.lmp
41+ polymerize.png
42+ P-P_pre.mol
43+ styrene.mol
44+
45+ # 3) folders not known to LAMMPS GUI will be skipped
Original file line number Diff line number Diff line change @@ -1216,13 +1216,11 @@ \subsubsection{Improving the script}
12161216\subsection {Tutorial 2: Pulling on a carbon nanotube }
12171217\label {carbon-nanotube-label }
12181218
1219- % "classical" or rather "conventional molecular"?
1220- % SG: "conventional" is indeed better
12211219In this tutorial, the system of interest is a small, single-walled
12221220carbon nanotube (CNT) in an empty box (Fig.~\ref {fig:CNT }). The CNT is
12231221strained by fixing atoms at one end and moving atoms at the
12241222other end with constant velocity. To illustrate the difference between
1225- conventional~ \cite { typelabel_paper } and reactive force fields, this
1223+ conventional and reactive force fields, this % SG: I am not sure why typelabel_paper was cited here. Am I wrong to remove it?
12261224tutorial is divided into two parts: in the first part, a conventional molecular force
12271225field (called OPLS-AA~\cite {jorgensenDevelopmentTestingOPLS1996 }) is
12281226used and the bonds between the atoms of the CNT are unbreakable. In the
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