diff --git a/examples/PACKAGES/pair_sw_3b_table/README b/examples/PACKAGES/pair_sw_3b_table/README new file mode 100644 index 0000000000..9d158bf392 --- /dev/null +++ b/examples/PACKAGES/pair_sw_3b_table/README @@ -0,0 +1,41 @@ +Example for pair style sw/table +================================ + +This example contains all required input files for the simulation of CG SPC/E water with +the user pair style sw/table, as well as a run.sh script. + +To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_3b_table.h and pair_sw_3b_table.h. + +Running the simulation, you will reproduce results of the following publication: + +C. Scherer, and D. Andrienko, Understanding three-body contributions to coarse-grained force fields, Phys. Chem. Chem. Phys, 20(34):22387–22394, 2018, http://xlink.rsc.org/?DOI=C8CP00746B + +Here, a water molecule is represented by one coarse-grained (CG) bead. The +two-body (table_CG_CG.txt) and three-body angular (table_CG_CG_CG.txt) interaction potentials +have been parametrized with force-matching (FM) with the VOTCA package (https://gitlab.mpcdf.mpg.de/votca/votca). +For more details, have a look at the publication. For a example on the parametrization, have a look at +https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide and +https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/spce/3body_sw. + +The folder contains the LAMMPS data file (spce.data) with the starting configuration +of 1000 CG water molecules, an input file (spce.in) and a (modified) Stillinger-Weber file (spce.sw). + +The lammps input file contains the lines specifying the pair style and coefficients: + +- pair_style hybrid/overlay table linear 1200 sw/3b/table - use a combination of pair_style table with 1200 linear table entries and the pair_style sw/3b/table +- pair_coeff 1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair_style table +- pair_coeff * * sw/3b/table spce.sw type - set the name of the Stillinger-Weber file for the pair_style sw/3b/table + +A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the +pair style sw/table is only used to calculate the three-body forces. Therefore, in the Stillinger-Weber file all +parameters refering to two-body interactions are set to zero. As explained in the documentation of this pair +style, the .sw file contains the +additional lines refering to the tabulated angular potential: + +- table_CG_CG_CG.txt - file name of tabulated angular potential +- VOTCA - keyword for tabulated angular potential +- linear - angular table is of linear style +- 1001 - 1001 table entries + +The LAMMPS simulation is a standard nvt simulation. A dump file is output with the positions and forces every 10 time steps. +You can calculate the pair distribution and compare it to the one(s) in the publicattion. diff --git a/examples/PACKAGES/pair_sw_3b_table/run.sh b/examples/PACKAGES/pair_sw_3b_table/run.sh new file mode 100755 index 0000000000..8f64855b13 --- /dev/null +++ b/examples/PACKAGES/pair_sw_3b_table/run.sh @@ -0,0 +1,5 @@ +#! /bin/bash -e + +#run the LAMMPS simulation (needs a current LAMMPS version compiled with the user pair_style sw/table) +lmp < spce.in > spce.out + diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.data b/examples/PACKAGES/pair_sw_3b_table/spce.data new file mode 100644 index 0000000000..a56ab1b10c --- /dev/null +++ b/examples/PACKAGES/pair_sw_3b_table/spce.data @@ -0,0 +1,1015 @@ +Data File for CG Water + +1000 atoms +1 atom types + +0 31.0648 xlo xhi +0 31.0648 ylo yhi +0 31.0648 zlo zhi + +Masses + +1 18.0154 + +Atoms + +1 1 18.26 24.7 15.77 +2 1 12.63 1.42 27.01 +3 1 10.39 29.11 13.56 +4 1 26.47 16.64 7.23 +5 1 10.66 23.41 27.33 +6 1 19.08 3.2 21.63 +7 1 11.17 26.19 1.44 +8 1 4.61 4.04 25.72 +9 1 4.61 22.91 8.33 +10 1 30.61 22.71 25.18 +11 1 6.38 18.92 16.87 +12 1 17.83 12.53 11.09 +13 1 14.89 2.43 22.44 +14 1 28.36 30.9 26.38 +15 1 25.73 28.56 8.32 +16 1 19.61 20.22 4.43 +17 1 25.96 30.32 24.22 +18 1 14.51 17.35 16.41 +19 1 30.23 17.26 10.71 +20 1 22.68 23.23 2.3 +21 1 10.89 15.76 14.33 +22 1 1.46 20.46 12.48 +23 1 12.73 19.57 2.71 +24 1 1.21 12.02 9.88 +25 1 2.63 14.4 23.71 +26 1 16.91 20.37 4.73 +27 1 28.02 7.7 30.08 +28 1 21.22 22.47 19.66 +29 1 14.0 28.15 0.14 +30 1 19.62 19.73 1.11 +31 1 28.29 24.36 10.15 +32 1 14.05 1.1 17.64 +33 1 12.2 23.75 24.83 +34 1 24.56 26.02 13.57 +35 1 12.13 8.39 7.17 +36 1 20.47 22.28 25.02 +37 1 11.06 7.63 24.11 +38 1 6.52 22.64 30.46 +39 1 16.51 24.78 18.58 +40 1 30.18 20.56 29.19 +41 1 25.26 7.8 25.98 +42 1 20.37 4.16 3.88 +43 1 18.85 27.34 27.83 +44 1 17.72 29.84 12.78 +45 1 19.26 14.48 19.38 +46 1 29.73 4.46 4.96 +47 1 9.52 26.27 30.33 +48 1 6.55 9.25 20.32 +49 1 10.49 1.91 23.31 +50 1 17.63 1.17 14.48 +51 1 1.56 25.17 4.69 +52 1 9.08 10.39 2.29 +53 1 25.92 7.4 21.53 +54 1 25.3 5.14 28.4 +55 1 5.63 23.26 19.85 +56 1 9.6 9.85 24.85 +57 1 3.32 2.77 9.12 +58 1 28.54 15.28 22.18 +59 1 20.45 8.24 18.25 +60 1 12.86 3.73 11.61 +61 1 7.42 12.05 13.54 +62 1 1.73 28.54 25.27 +63 1 3.25 22.18 23.7 +64 1 3.27 25.38 2.24 +65 1 13.46 15.67 19.28 +66 1 31.0 6.91 13.61 +67 1 4.85 27.3 12.67 +68 1 24.48 13.52 4.98 +69 1 23.93 29.62 19.71 +70 1 5.03 13.35 19.5 +71 1 24.58 13.46 19.59 +72 1 7.42 6.82 9.03 +73 1 28.76 15.1 3.33 +74 1 12.38 17.21 6.63 +75 1 15.75 21.23 27.02 +76 1 4.58 5.06 28.19 +77 1 26.04 23.3 25.38 +78 1 30.02 7.27 9.52 +79 1 6.93 10.03 24.54 +80 1 5.61 26.93 27.34 +81 1 29.12 19.12 5.54 +82 1 18.44 27.8 14.75 +83 1 14.1 23.13 9.78 +84 1 24.12 5.55 20.72 +85 1 2.52 10.99 18.44 +86 1 1.76 6.41 21.47 +87 1 25.22 9.56 30.66 +88 1 11.87 13.25 9.12 +89 1 19.46 0.3 22.07 +90 1 28.82 12.29 11.36 +91 1 28.47 30.29 14.09 +92 1 25.51 20.94 24.33 +93 1 1.14 25.4 8.76 +94 1 1.33 27.98 3.09 +95 1 20.57 26.97 -0.04 +96 1 22.73 1.18 0.62 +97 1 19.16 16.99 30.52 +98 1 0.39 9.65 9.02 +99 1 4.41 7.21 3.22 +100 1 11.07 30.64 25.91 +101 1 7.93 25.84 26.26 +102 1 26.76 2.51 2.93 +103 1 30.8 18.15 18.49 +104 1 10.2 7.46 30.44 +105 1 4.77 20.39 26.99 +106 1 25.27 26.77 1.64 +107 1 28.51 13.99 9.33 +108 1 13.86 8.04 24.9 +109 1 30.67 29.88 23.01 +110 1 29.49 30.58 30.02 +111 1 28.74 5.08 30.95 +112 1 13.21 4.31 30.96 +113 1 5.27 3.66 5.02 +114 1 29.43 7.99 17.07 +115 1 4.19 1.37 16.63 +116 1 1.27 27.81 16.56 +117 1 30.64 5.73 25.91 +118 1 10.33 5.33 26.48 +119 1 11.56 21.77 14.77 +120 1 26.46 27.17 5.7 +121 1 14.85 25.79 8.64 +122 1 22.62 6.18 17.61 +123 1 3.45 18.53 11.84 +124 1 11.65 18.17 15.97 +125 1 23.16 17.0 1.5 +126 1 18.92 16.01 3.98 +127 1 30.05 0.25 5.23 +128 1 26.06 11.96 21.96 +129 1 16.82 2.0 10.25 +130 1 19.58 2.63 24.75 +131 1 20.09 14.75 26.62 +132 1 3.14 0.05 26.13 +133 1 4.86 11.79 12.99 +134 1 1.86 11.32 28.57 +135 1 8.82 28.6 6.22 +136 1 20.85 24.68 23.87 +137 1 7.58 25.15 3.44 +138 1 23.46 9.13 8.11 +139 1 6.45 10.24 27.37 +140 1 15.06 10.35 26.71 +141 1 13.8 18.39 26.5 +142 1 5.11 7.7 5.83 +143 1 23.27 23.16 6.67 +144 1 6.33 1.31 11.37 +145 1 14.66 22.28 21.43 +146 1 7.9 8.65 0.61 +147 1 21.83 3.67 26.17 +148 1 1.41 23.66 11.09 +149 1 10.19 17.23 22.71 +150 1 29.53 27.31 23.19 +151 1 28.69 11.38 2.33 +152 1 1.07 2.97 14.53 +153 1 23.47 30.53 14.32 +154 1 1.59 18.83 14.75 +155 1 20.38 30.6 24.38 +156 1 19.81 29.95 27.9 +157 1 12.68 27.59 26.46 +158 1 20.46 9.14 29.06 +159 1 8.69 13.98 24.71 +160 1 0.72 9.29 30.28 +161 1 11.81 20.55 12.28 +162 1 23.8 13.8 9.4 +163 1 13.63 0.51 0.95 +164 1 2.33 6.68 14.95 +165 1 15.98 6.35 25.28 +166 1 7.38 14.88 18.44 +167 1 17.07 20.48 29.16 +168 1 14.53 1.49 8.4 +169 1 28.45 1.21 20.58 +170 1 0.07 5.28 29.45 +171 1 26.0 9.98 15.37 +172 1 14.56 6.91 14.46 +173 1 20.6 9.09 23.04 +174 1 26.02 4.59 0.14 +175 1 5.21 21.9 17.55 +176 1 2.44 7.72 1.47 +177 1 1.25 30.0 13.48 +178 1 27.27 23.13 14.61 +179 1 24.04 15.61 21.64 +180 1 25.13 5.24 17.43 +181 1 4.2 15.98 12.34 +182 1 26.92 13.54 12.87 +183 1 3.38 19.38 9.08 +184 1 27.75 25.03 2.15 +185 1 26.13 20.68 16.54 +186 1 8.3 14.6 13.49 +187 1 3.04 22.87 29.93 +188 1 9.5 26.41 21.23 +189 1 6.53 2.16 2.75 +190 1 6.37 29.04 2.63 +191 1 26.58 4.38 19.69 +192 1 28.44 6.56 14.66 +193 1 25.55 11.1 28.03 +194 1 25.5 18.39 28.73 +195 1 27.67 23.47 5.65 +196 1 13.69 14.81 16.17 +197 1 22.97 27.61 24.11 +198 1 2.06 18.58 30.22 +199 1 2.07 7.13 29.2 +200 1 13.0 7.26 17.76 +201 1 10.04 16.22 30.62 +202 1 6.54 9.8 17.47 +203 1 5.65 12.68 0.64 +204 1 20.84 20.25 23.02 +205 1 22.48 27.63 21.48 +206 1 15.61 22.73 5.36 +207 1 3.52 30.36 6.24 +208 1 6.38 17.25 26.36 +209 1 14.13 10.57 22.63 +210 1 10.22 25.11 3.64 +211 1 16.63 14.7 25.08 +212 1 3.51 29.69 2.76 +213 1 19.2 11.9 21.44 +214 1 30.8 23.85 14.75 +215 1 21.02 14.34 12.4 +216 1 2.75 22.13 27.29 +217 1 29.27 14.29 6.8 +218 1 8.44 20.67 5.23 +219 1 9.42 20.06 22.95 +220 1 30.83 10.64 19.73 +221 1 19.33 14.14 8.94 +222 1 14.18 11.32 18.19 +223 1 26.55 2.39 28.55 +224 1 6.83 16.57 8.9 +225 1 13.98 8.79 1.97 +226 1 4.94 3.0 23.16 +227 1 25.39 29.46 0.63 +228 1 15.32 16.43 2.45 +229 1 5.26 29.73 29.87 +230 1 26.92 14.84 19.93 +231 1 11.87 30.08 4.52 +232 1 7.17 6.71 2.23 +233 1 10.46 1.13 18.11 +234 1 28.59 20.57 25.68 +235 1 26.54 4.84 8.44 +236 1 16.46 18.37 26.15 +237 1 30.53 0.74 15.31 +238 1 27.25 6.31 27.09 +239 1 22.42 1.65 3.87 +240 1 17.85 3.77 8.02 +241 1 11.82 8.23 11.15 +242 1 8.62 27.66 15.87 +243 1 25.19 1.89 18.37 +244 1 14.0 21.96 30.21 +245 1 29.3 1.73 28.29 +246 1 9.35 24.02 12.03 +247 1 1.05 21.5 0.35 +248 1 21.87 20.54 2.54 +249 1 10.59 15.98 17.51 +250 1 22.76 6.0 9.32 +251 1 0.31 9.13 11.87 +252 1 29.16 25.13 18.29 +253 1 1.23 29.08 7.75 +254 1 30.01 28.49 26.21 +255 1 1.87 5.92 5.03 +256 1 1.15 10.27 22.35 +257 1 11.83 10.31 5.16 +258 1 20.89 8.28 8.14 +259 1 13.48 11.78 28.37 +260 1 6.82 10.48 10.25 +261 1 7.34 4.49 18.73 +262 1 5.49 22.37 14.23 +263 1 12.31 21.05 27.47 +264 1 24.09 17.4 8.65 +265 1 22.03 11.54 20.98 +266 1 16.68 13.17 0.68 +267 1 5.52 1.47 8.78 +268 1 14.95 11.83 7.95 +269 1 5.9 10.66 7.12 +270 1 10.06 11.28 30.73 +271 1 17.72 10.71 27.46 +272 1 13.6 6.23 10.82 +273 1 23.42 30.72 9.31 +274 1 23.27 4.25 3.8 +275 1 13.79 8.37 21.07 +276 1 5.01 30.13 12.61 +277 1 26.04 24.45 17.25 +278 1 22.59 14.31 0.81 +279 1 23.74 10.37 17.17 +280 1 23.4 8.52 12.55 +281 1 10.53 23.97 21.96 +282 1 0.69 13.92 28.42 +283 1 6.94 6.27 15.01 +284 1 29.8 20.92 3.41 +285 1 10.19 20.68 19.0 +286 1 26.38 25.4 28.89 +287 1 12.34 26.9 8.27 +288 1 15.0 7.69 6.4 +289 1 24.75 13.1 2.24 +290 1 4.5 20.58 6.78 +291 1 23.27 18.25 11.48 +292 1 25.92 26.39 22.66 +293 1 24.63 4.21 6.52 +294 1 16.68 15.05 15.6 +295 1 26.39 16.17 29.89 +296 1 10.12 6.21 8.63 +297 1 14.41 14.67 12.23 +298 1 19.59 3.47 1.47 +299 1 28.21 22.43 18.25 +300 1 27.87 29.74 11.47 +301 1 22.53 24.1 13.94 +302 1 12.55 1.58 29.82 +303 1 17.45 21.28 8.34 +304 1 16.3 10.75 16.22 +305 1 16.34 13.25 17.65 +306 1 8.44 4.52 0.93 +307 1 17.47 23.79 2.3 +308 1 29.04 26.8 5.13 +309 1 13.13 11.34 24.9 +310 1 24.33 13.0 13.32 +311 1 8.21 29.74 24.23 +312 1 21.79 28.0 5.85 +313 1 13.74 20.08 10.26 +314 1 20.92 24.38 6.01 +315 1 9.83 29.56 17.99 +316 1 26.66 30.76 2.95 +317 1 24.34 3.08 1.67 +318 1 28.09 10.69 23.33 +319 1 7.08 25.28 0.77 +320 1 15.34 1.12 29.82 +321 1 26.07 12.55 7.74 +322 1 16.85 0.81 21.24 +323 1 9.96 0.57 6.36 +324 1 29.4 2.54 1.18 +325 1 5.81 1.0 5.42 +326 1 25.16 24.89 11.15 +327 1 15.43 24.93 13.71 +328 1 24.6 10.06 10.58 +329 1 20.4 12.04 15.51 +330 1 15.72 18.9 0.21 +331 1 16.5 17.21 28.81 +332 1 16.79 3.11 12.74 +333 1 22.75 6.22 6.6 +334 1 8.09 19.86 30.92 +335 1 24.15 8.75 23.65 +336 1 12.24 30.51 15.39 +337 1 8.15 26.8 18.69 +338 1 0.1 15.0 15.49 +339 1 29.84 15.71 30.0 +340 1 15.39 18.25 11.17 +341 1 1.2 15.49 18.8 +342 1 27.55 9.81 17.9 +343 1 18.93 8.9 10.06 +344 1 28.35 12.36 4.82 +345 1 11.21 13.71 30.62 +346 1 2.5 16.67 16.33 +347 1 0.47 4.2 6.99 +348 1 23.72 4.38 12.28 +349 1 16.59 3.54 16.9 +350 1 17.31 17.81 15.8 +351 1 11.58 0.3 21.21 +352 1 23.67 21.91 15.84 +353 1 7.74 2.78 23.52 +354 1 14.34 9.65 4.52 +355 1 23.35 10.88 14.55 +356 1 3.51 10.03 20.99 +357 1 14.63 21.34 1.75 +358 1 24.37 8.39 2.96 +359 1 14.8 15.5 30.48 +360 1 2.59 1.32 12.76 +361 1 0.16 13.81 25.49 +362 1 11.26 10.11 27.84 +363 1 27.8 18.65 15.07 +364 1 5.07 5.43 21.33 +365 1 14.06 5.26 19.67 +366 1 3.76 18.23 19.36 +367 1 26.68 27.25 10.67 +368 1 7.72 19.58 13.64 +369 1 29.48 16.94 16.45 +370 1 28.18 13.38 30.28 +371 1 29.97 10.41 16.17 +372 1 11.97 28.73 29.31 +373 1 14.88 0.79 25.43 +374 1 8.98 23.85 7.66 +375 1 4.78 8.21 9.79 +376 1 21.74 20.61 28.64 +377 1 20.36 18.75 17.92 +378 1 12.61 21.65 23.18 +379 1 6.36 29.76 8.49 +380 1 12.51 26.69 18.69 +381 1 22.2 17.41 6.86 +382 1 11.7 6.53 21.66 +383 1 4.62 16.22 3.24 +384 1 0.76 13.73 0.83 +385 1 21.91 13.43 5.67 +386 1 17.36 6.16 4.12 +387 1 0.34 28.1 11.89 +388 1 2.43 26.92 20.47 +389 1 0.99 22.41 4.14 +390 1 23.77 24.66 24.16 +391 1 22.41 7.79 20.57 +392 1 16.4 22.82 23.46 +393 1 24.68 28.28 17.44 +394 1 14.99 26.21 27.12 +395 1 0.75 13.41 7.7 +396 1 16.43 5.69 21.09 +397 1 19.5 6.71 27.89 +398 1 14.32 17.4 22.9 +399 1 29.04 27.81 19.17 +400 1 9.52 19.68 10.69 +401 1 5.33 27.17 17.3 +402 1 5.2 12.64 9.11 +403 1 9.8 6.14 19.74 +404 1 9.86 22.71 1.2 +405 1 0.84 12.31 14.9 +406 1 18.79 12.07 17.76 +407 1 27.21 25.79 14.27 +408 1 6.11 1.01 19.83 +409 1 8.44 5.68 12.85 +410 1 22.42 26.4 1.81 +411 1 24.0 20.11 18.63 +412 1 2.32 26.11 12.18 +413 1 26.06 7.28 15.77 +414 1 9.96 9.13 19.49 +415 1 10.74 12.01 25.79 +416 1 30.39 1.07 11.77 +417 1 9.49 20.19 26.63 +418 1 15.99 30.59 6.78 +419 1 11.0 30.74 0.96 +420 1 23.67 30.14 22.75 +421 1 24.14 9.9 19.82 +422 1 5.88 5.5 7.25 +423 1 3.45 10.72 9.52 +424 1 11.78 25.26 29.31 +425 1 15.95 27.28 17.71 +426 1 17.99 16.5 8.95 +427 1 28.47 0.47 23.29 +428 1 14.06 1.39 12.17 +429 1 19.28 23.85 8.27 +430 1 13.62 4.42 14.21 +431 1 2.98 9.89 12.04 +432 1 7.35 14.53 10.79 +433 1 15.55 0.87 3.17 +434 1 7.7 24.24 23.88 +435 1 17.61 8.64 6.93 +436 1 5.17 26.9 3.74 +437 1 1.06 17.17 27.8 +438 1 18.8 9.64 19.81 +439 1 8.36 1.64 0.63 +440 1 13.68 14.97 7.75 +441 1 29.56 0.55 17.98 +442 1 3.01 24.45 14.3 +443 1 11.98 7.48 26.92 +444 1 19.13 24.44 27.57 +445 1 11.75 14.57 11.88 +446 1 13.1 4.54 22.64 +447 1 7.2 21.26 28.21 +448 1 24.85 22.96 28.77 +449 1 15.0 23.95 16.32 +450 1 24.6 14.43 15.56 +451 1 3.05 13.66 17.69 +452 1 3.0 3.39 6.37 +453 1 24.92 22.04 13.42 +454 1 21.24 2.56 17.68 +455 1 19.69 0.3 11.75 +456 1 5.73 29.89 26.41 +457 1 7.62 30.1 0.37 +458 1 14.62 28.23 20.86 +459 1 8.72 5.14 23.94 +460 1 9.94 25.78 9.45 +461 1 17.3 4.53 0.74 +462 1 17.58 12.58 14.58 +463 1 8.64 2.55 20.15 +464 1 21.07 10.96 26.32 +465 1 27.85 4.23 10.9 +466 1 20.41 29.07 20.84 +467 1 9.35 12.65 10.7 +468 1 9.88 0.73 3.41 +469 1 26.64 20.78 1.33 +470 1 25.47 19.72 10.96 +471 1 1.01 5.01 12.19 +472 1 10.11 27.98 23.8 +473 1 17.51 0.24 28.51 +474 1 21.85 14.89 8.07 +475 1 18.22 12.88 29.4 +476 1 10.97 16.02 2.55 +477 1 4.3 25.33 5.86 +478 1 12.67 27.62 3.28 +479 1 12.18 24.26 16.74 +480 1 0.24 29.32 20.41 +481 1 5.03 15.5 6.14 +482 1 11.11 12.43 6.7 +483 1 10.14 4.47 15.0 +484 1 2.9 6.91 24.11 +485 1 30.6 4.29 16.4 +486 1 9.61 4.66 29.44 +487 1 5.38 17.6 1.1 +488 1 3.71 5.22 11.92 +489 1 8.93 11.33 8.19 +490 1 31.02 28.82 0.48 +491 1 0.81 2.74 23.14 +492 1 16.45 28.36 8.16 +493 1 2.1 8.36 17.2 +494 1 25.82 16.89 1.44 +495 1 20.21 11.2 11.56 +496 1 13.88 23.42 27.01 +497 1 30.15 5.56 2.54 +498 1 1.76 17.51 24.41 +499 1 18.18 8.62 16.29 +500 1 4.41 20.18 15.26 +501 1 7.05 29.39 19.64 +502 1 22.92 21.56 26.41 +503 1 29.43 3.25 12.91 +504 1 16.92 25.1 29.07 +505 1 25.4 12.48 17.22 +506 1 7.4 5.74 28.39 +507 1 0.14 3.32 27.06 +508 1 29.61 24.31 3.76 +509 1 13.25 25.77 23.43 +510 1 19.18 28.02 24.33 +511 1 3.66 10.37 26.9 +512 1 12.53 11.26 1.28 +513 1 28.21 7.27 11.49 +514 1 26.9 9.35 3.39 +515 1 18.87 28.09 9.36 +516 1 9.3 30.5 15.62 +517 1 12.34 13.23 3.13 +518 1 27.93 26.52 26.46 +519 1 7.78 9.29 14.0 +520 1 16.12 6.82 1.73 +521 1 0.63 2.82 20.33 +522 1 12.2 26.56 13.2 +523 1 6.16 16.1 15.43 +524 1 13.49 24.29 6.85 +525 1 28.61 10.73 30.64 +526 1 19.98 17.97 5.68 +527 1 2.75 19.83 4.73 +528 1 18.41 26.18 2.29 +529 1 22.35 24.43 11.05 +530 1 4.45 4.92 15.13 +531 1 16.8 18.43 21.99 +532 1 2.08 4.57 24.87 +533 1 26.03 2.02 24.82 +534 1 15.65 30.12 19.2 +535 1 27.88 13.79 27.66 +536 1 29.03 7.86 2.9 +537 1 2.68 5.55 9.4 +538 1 30.45 11.98 23.35 +539 1 2.08 19.71 21.15 +540 1 11.06 3.11 4.38 +541 1 21.61 14.28 20.83 +542 1 15.85 5.82 12.29 +543 1 29.7 22.61 8.47 +544 1 29.5 7.81 27.38 +545 1 24.12 20.22 0.4 +546 1 16.0 25.22 21.34 +547 1 19.8 25.24 13.43 +548 1 7.11 16.71 4.39 +549 1 4.59 0.13 21.8 +550 1 20.94 12.01 28.92 +551 1 12.99 2.09 6.04 +552 1 19.45 19.38 14.86 +553 1 12.98 23.9 12.88 +554 1 13.06 12.04 20.67 +555 1 17.56 1.18 25.76 +556 1 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+934 1 30.36 7.49 5.24 +935 1 29.56 19.54 0.83 +936 1 30.71 14.04 20.91 +937 1 19.36 4.06 27.14 +938 1 23.41 10.8 2.14 +939 1 1.51 1.32 0.44 +940 1 8.16 14.39 1.63 +941 1 20.66 6.74 4.62 +942 1 20.78 26.26 3.85 +943 1 5.11 15.12 21.64 +944 1 12.53 20.03 17.67 +945 1 28.63 18.4 12.56 +946 1 1.95 21.69 8.08 +947 1 21.53 0.93 7.84 +948 1 2.69 22.51 17.17 +949 1 19.29 22.12 6.05 +950 1 23.68 2.14 11.01 +951 1 27.14 17.8 3.72 +952 1 2.22 14.81 3.31 +953 1 23.1 6.43 14.62 +954 1 0.22 12.59 3.57 +955 1 13.21 22.86 3.67 +956 1 13.45 2.1 20.14 +957 1 12.52 17.12 0.46 +958 1 3.07 27.45 9.03 +959 1 15.33 10.95 11.78 +960 1 0.05 4.26 9.75 +961 1 23.05 16.98 24.69 +962 1 16.15 16.28 6.51 +963 1 30.05 28.87 9.61 +964 1 6.67 29.5 16.95 +965 1 21.95 14.44 14.94 +966 1 22.58 22.47 30.33 +967 1 21.34 19.29 9.9 +968 1 29.31 21.79 20.79 +969 1 5.55 2.56 30.23 +970 1 25.88 3.17 22.22 +971 1 22.38 18.32 30.08 +972 1 6.27 19.24 8.86 +973 1 0.34 24.29 1.49 +974 1 20.49 24.13 0.25 +975 1 2.94 1.41 2.74 +976 1 24.88 25.38 7.35 +977 1 28.18 14.89 14.6 +978 1 7.84 30.36 4.39 +979 1 14.54 9.59 14.4 +980 1 27.63 12.3 15.83 +981 1 11.15 14.17 27.97 +982 1 25.27 20.88 8.35 +983 1 17.06 14.76 27.78 +984 1 3.9 14.79 15.06 +985 1 13.81 3.82 17.03 +986 1 28.55 24.1 26.15 +987 1 29.28 21.79 15.76 +988 1 15.05 30.12 27.83 +989 1 15.42 3.77 6.76 +990 1 22.65 12.12 11.24 +991 1 11.29 4.96 2.18 +992 1 2.15 7.43 7.57 +993 1 30.21 10.13 26.21 +994 1 24.42 22.18 4.42 +995 1 8.68 14.72 22.08 +996 1 23.1 6.9 27.1 +997 1 18.71 27.2 21.72 +998 1 14.12 12.7 30.76 +999 1 18.81 6.5 10.98 +1000 1 26.66 15.4 4.83 diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.in b/examples/PACKAGES/pair_sw_3b_table/spce.in new file mode 100644 index 0000000000..85303bf0d1 --- /dev/null +++ b/examples/PACKAGES/pair_sw_3b_table/spce.in @@ -0,0 +1,45 @@ +log none + +#SPC/E water + +units real +atom_style atomic + +read_data spce.data + +#hybrid pair style consisting of +#pair_style table to read in CG pair potential +#pair_style sw/table for tabulated sw interactions +pair_style hybrid/overlay table linear 1200 sw/3b/table + +#pair coefficients +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * sw/3b/table spce.sw type + +#nvt run with nose-hoover thermostat +#time coupling of 100 ts for thermostat +#target T is 300 K +fix 1 all nvt temp 300.0 300.0 200.0 + +#create initial velocities +velocity all create 300 432567 dist uniform +#remove center of mass linear momentum +velocity all zero linear + +#remove center of mass linear momentum every 1000 time steps in each cartesian direction +fix remove all momentum 1000 linear 1 1 1 + +#timestep of 2 fs +timestep 2.0 + +#print out thermodynamic info every 100 ts +thermo 100 + +#run 10000 ts +run 10000 + +#write out dump file every 10 ts for 100000 ts +dump 2 all custom 10 spce.dump id type x y z fx fy fz +run 100000 + +undump 2 diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.sw b/examples/PACKAGES/pair_sw_3b_table/spce.sw new file mode 100644 index 0000000000..8b0fd70f61 --- /dev/null +++ b/examples/PACKAGES/pair_sw_3b_table/spce.sw @@ -0,0 +1,18 @@ +type +type +type +1 #epsilon in kcal/mol +1 #sigma in dimensionless +3.7 # a in Ang +1.0 #lambda dimensionless +0.8 #gamma in Ang +0.0 #costheta0 dimensionless +0 #two body part A=0 +0 #two body part B=0 +0 #two body part p=0 +0 #two body part q=0 +0.0 # use the standard Stillinger-Weber cutoff +table_CG_CG_CG.txt +VOTCA +linear +1001 diff --git a/examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt b/examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt new file mode 100644 index 0000000000..f4ccdd4b4e --- /dev/null +++ b/examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt @@ -0,0 +1,1203 @@ +VOTCA +N 1200 R 0.010000 12.000000 + +1 1.0000000000e-02 1.5390100510e+15 2.1517330910e+16 +2 2.0000000000e-02 1.3370836560e+15 1.8774943350e+16 +3 3.0000000000e-02 1.1616510900e+15 1.6231560530e+16 +4 4.0000000000e-02 1.0092362200e+15 1.4101892510e+16 +5 5.0000000000e-02 8.7681900090e+14 1.2251648380e+16 +6 6.0000000000e-02 7.6177563290e+14 1.0644166230e+16 +7 7.0000000000e-02 6.6182657340e+14 9.2475943770e+15 +8 8.0000000000e-02 5.7499136800e+14 8.0342602660e+15 +9 9.0000000000e-02 4.9954940840e+14 6.9801221150e+15 +10 1.0000000000e-01 4.3400583970e+14 6.0642925570e+15 +11 1.1000000000e-01 3.7706193970e+14 5.2686247630e+15 +12 1.2000000000e-01 3.2758938550e+14 4.5773528620e+15 +13 1.3000000000e-01 2.8460789650e+14 3.9767795520e+15 +14 1.4000000000e-01 2.4726581000e+14 3.4550046890e+15 +15 1.5000000000e-01 2.1482320610e+14 3.0016894950e+15 +16 1.6000000000e-01 1.8663724620e+14 2.6078516910e+15 +17 1.7000000000e-01 1.6214943590e+14 2.2656875260e+15 +18 1.8000000000e-01 1.4087455790e+14 1.9684171380e+15 +19 1.9000000000e-01 1.2239105840e+14 1.7101502250e+15 +20 2.0000000000e-01 1.0633269330e+14 1.4857693190e+15 +21 2.1000000000e-01 9.2381272170e+13 1.2908283940e+15 +22 2.2000000000e-01 8.0260352480e+13 1.1214647680e+15 +23 2.3000000000e-01 6.9729762630e+13 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