Diffusion lammps 0aa77408f808

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0aa77408f808
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Authored by sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa> on Oct 30 2015, 20:46.

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14219 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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Committed

sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>

Oct 30 2015, 20:46

Pushed

junge

Oct 6 2016, 16:49

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rLAMMPS01e0beda67a0: git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14218 f3b2605a-c512-4ea7…

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sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa> committed rLAMMPS0aa77408f808: git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14219 f3b2605a-c512-4ea7… (authored by sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>).Oct 30 2015, 20:46

Changes (163)

		Path
A	(dir)	tools/msi2lmp/
A		tools/msi2lmp/README
A	(dir)	tools/msi2lmp/frc_files/
A		tools/msi2lmp/frc_files/README
A		tools/msi2lmp/frc_files/cff91.frc
A		tools/msi2lmp/frc_files/clayff.frc
A		tools/msi2lmp/frc_files/compass_published.frc
A		tools/msi2lmp/frc_files/cvff.frc
A		tools/msi2lmp/frc_files/cvff_aug.frc
A		tools/msi2lmp/frc_files/oplsaa.frc
A		tools/msi2lmp/frc_files/pcff.frc
A		tools/msi2lmp/frc_files/pcff.rlb
A		tools/msi2lmp/frc_files/pcff_templates.dat
A	(dir)	tools/msi2lmp/src/
A		tools/msi2lmp/src/CheckLists.c
A		tools/msi2lmp/src/Forcefield.h
A		tools/msi2lmp/src/GetParameters.c
A		tools/msi2lmp/src/InitializeItems.c
A		tools/msi2lmp/src/MakeLists.c
A		tools/msi2lmp/src/Makefile
A		tools/msi2lmp/src/ReadCarFile.c
A		tools/msi2lmp/src/ReadFrcFile.c
A		tools/msi2lmp/src/ReadMdfFile.c
A		tools/msi2lmp/src/SearchAndFill.c
A		tools/msi2lmp/src/WriteDataFile.c
A		tools/msi2lmp/src/msi2lmp.c
A		tools/msi2lmp/src/msi2lmp.h
A	(dir)	tools/msi2lmp/test/
A		tools/msi2lmp/test/PyAC_bulk-clayff.car
A		tools/msi2lmp/test/PyAC_bulk-clayff.mdf
A		tools/msi2lmp/test/benzene-class1.car
A		tools/msi2lmp/test/benzene-class1.mdf
A		tools/msi2lmp/test/benzene-class2a.car
A		tools/msi2lmp/test/benzene-class2a.mdf
A		tools/msi2lmp/test/benzene-class2b.car
A		tools/msi2lmp/test/benzene-class2b.mdf
A		tools/msi2lmp/test/cnt-hexagonal-class1.car
A		tools/msi2lmp/test/cnt-hexagonal-class1.mdf
A		tools/msi2lmp/test/cnt-hexagonal-class2a.car
A		tools/msi2lmp/test/cnt-hexagonal-class2a.mdf
A		tools/msi2lmp/test/cnt-hexagonal-class2b.car
A		tools/msi2lmp/test/cnt-hexagonal-class2b.mdf
A		tools/msi2lmp/test/crambin-class1.car
A		tools/msi2lmp/test/crambin-class1.mdf
A		tools/msi2lmp/test/data-compare.pl
A		tools/msi2lmp/test/decane-oplsaa.car
A		tools/msi2lmp/test/decane-oplsaa.mdf
A		tools/msi2lmp/test/ethane-class1.car
A		tools/msi2lmp/test/ethane-class1.mdf
A		tools/msi2lmp/test/ethane-class2a.car
A		tools/msi2lmp/test/ethane-class2a.mdf
A		tools/msi2lmp/test/ethane-class2b.car
A		tools/msi2lmp/test/ethane-class2b.mdf
A		tools/msi2lmp/test/ethane-oplsaa.car
A		tools/msi2lmp/test/ethane-oplsaa.mdf
A		tools/msi2lmp/test/h2-h2o-class1.car
A		tools/msi2lmp/test/h2-h2o-class1.mdf
A		tools/msi2lmp/test/h2-h2o-class2b.car
A		tools/msi2lmp/test/h2-h2o-class2b.mdf
A		tools/msi2lmp/test/hap_crystal-class1.car
A		tools/msi2lmp/test/hap_crystal-class1.mdf
A		tools/msi2lmp/test/hap_crystal-class2b.car
A		tools/msi2lmp/test/hap_crystal-class2b.mdf
A		tools/msi2lmp/test/hydrogen-class1.car
A		tools/msi2lmp/test/hydrogen-class1.mdf
A		tools/msi2lmp/test/hydrogen-class2a.car
A		tools/msi2lmp/test/hydrogen-class2a.mdf
A		tools/msi2lmp/test/in.PyAC_bulk-clayff
A		tools/msi2lmp/test/in.benzene-class1
A		tools/msi2lmp/test/in.benzene-class2a
A		tools/msi2lmp/test/in.benzene-class2b
A		tools/msi2lmp/test/in.cnt-hexagonal-class1
A		tools/msi2lmp/test/in.cnt-hexagonal-class2a
A		tools/msi2lmp/test/in.cnt-hexagonal-class2b
A		tools/msi2lmp/test/in.crambin-class1
A		tools/msi2lmp/test/in.decane-oplsaa
A		tools/msi2lmp/test/in.ethane-class1
A		tools/msi2lmp/test/in.ethane-class2a
A		tools/msi2lmp/test/in.ethane-class2b
A		tools/msi2lmp/test/in.ethane-oplsaa
A		tools/msi2lmp/test/in.h2-h2o-class1
A		tools/msi2lmp/test/in.h2-h2o-class2b
A		tools/msi2lmp/test/in.hap_crystal-class1
A		tools/msi2lmp/test/in.hap_crystal-class2b
A		tools/msi2lmp/test/in.hydrogen-class1
A		tools/msi2lmp/test/in.hydrogen-class2a
A		tools/msi2lmp/test/in.naphthalene-class1
A		tools/msi2lmp/test/in.naphthalene-class2a
A		tools/msi2lmp/test/in.naphthalene-class2b
A		tools/msi2lmp/test/in.nylon-class1
A		tools/msi2lmp/test/in.phen3_cff97-class1
A		tools/msi2lmp/test/in.solv-poly-class2c
A		tools/msi2lmp/test/in.water-class1
A		tools/msi2lmp/test/in.water-class2b
A		tools/msi2lmp/test/naphthalene-class1.car
A		tools/msi2lmp/test/naphthalene-class1.mdf
A		tools/msi2lmp/test/naphthalene-class2a.car
A		tools/msi2lmp/test/naphthalene-class2a.mdf
A		tools/msi2lmp/test/naphthalene-class2b.car
A		tools/msi2lmp/test/naphthalene-class2b.mdf
A		tools/msi2lmp/test/nylon-class1.car
A		tools/msi2lmp/test/nylon-class1.mdf
A		tools/msi2lmp/test/phen3_cff97-class1.car
A		tools/msi2lmp/test/phen3_cff97-class1.mdf
A	(dir)	tools/msi2lmp/test/reference/
A		tools/msi2lmp/test/reference/PyAC_bulk-clayff.data
A		tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2
A		tools/msi2lmp/test/reference/benzene-class1.data
A		tools/msi2lmp/test/reference/benzene-class1.data2
A		tools/msi2lmp/test/reference/benzene-class1.data3
A		tools/msi2lmp/test/reference/benzene-class2a.data
A		tools/msi2lmp/test/reference/benzene-class2a.data2
A		tools/msi2lmp/test/reference/benzene-class2b.data
A		tools/msi2lmp/test/reference/benzene-class2b.data2
A		tools/msi2lmp/test/reference/cnt-hexagonal-class1.data
A		tools/msi2lmp/test/reference/cnt-hexagonal-class1.data2
A		tools/msi2lmp/test/reference/cnt-hexagonal-class2a.data
A		tools/msi2lmp/test/reference/cnt-hexagonal-class2a.data2
A		tools/msi2lmp/test/reference/cnt-hexagonal-class2b.data
A		tools/msi2lmp/test/reference/cnt-hexagonal-class2b.data2
A		tools/msi2lmp/test/reference/crambin-class1.data
A		tools/msi2lmp/test/reference/crambin-class1.data2
A		tools/msi2lmp/test/reference/decane-oplsaa.data
A		tools/msi2lmp/test/reference/decane-oplsaa.data2
A		tools/msi2lmp/test/reference/ethane-class1.data
A		tools/msi2lmp/test/reference/ethane-class1.data2
A		tools/msi2lmp/test/reference/ethane-class2a.data
A		tools/msi2lmp/test/reference/ethane-class2a.data2
A		tools/msi2lmp/test/reference/ethane-class2b.data
A		tools/msi2lmp/test/reference/ethane-class2b.data2
A		tools/msi2lmp/test/reference/ethane-oplsaa.data
A		tools/msi2lmp/test/reference/ethane-oplsaa.data2
A		tools/msi2lmp/test/reference/h2-h2o-class1.data
A		tools/msi2lmp/test/reference/h2-h2o-class1.data2
A		tools/msi2lmp/test/reference/h2-h2o-class2b.data
A		tools/msi2lmp/test/reference/h2-h2o-class2b.data2
A		tools/msi2lmp/test/reference/hap_crystal-class1.data
A		tools/msi2lmp/test/reference/hap_crystal-class1.data2
A		tools/msi2lmp/test/reference/hap_crystal-class2b.data
A		tools/msi2lmp/test/reference/hap_crystal-class2b.data2
A		tools/msi2lmp/test/reference/hydrogen-class1.data
A		tools/msi2lmp/test/reference/hydrogen-class1.data2
A		tools/msi2lmp/test/reference/hydrogen-class2a.data
A		tools/msi2lmp/test/reference/hydrogen-class2a.data2
A		tools/msi2lmp/test/reference/naphthalene-class1.data
A		tools/msi2lmp/test/reference/naphthalene-class1.data2
A		tools/msi2lmp/test/reference/naphthalene-class2a.data
A		tools/msi2lmp/test/reference/naphthalene-class2a.data2
A		tools/msi2lmp/test/reference/naphthalene-class2b.data
A		tools/msi2lmp/test/reference/naphthalene-class2b.data2
A		tools/msi2lmp/test/reference/nylon-class1.data
A		tools/msi2lmp/test/reference/nylon-class1.data2
A		tools/msi2lmp/test/reference/phen3_cff97-class1.data
A		tools/msi2lmp/test/reference/phen3_cff97-class1.data2
A		tools/msi2lmp/test/reference/water-class1.data
A		tools/msi2lmp/test/reference/water-class1.data2
A		tools/msi2lmp/test/reference/water-class2b.data
A		tools/msi2lmp/test/reference/water-class2b.data2
A		tools/msi2lmp/test/runtests.sh
A		tools/msi2lmp/test/water-class1.car
A		tools/msi2lmp/test/water-class1.mdf
A		tools/msi2lmp/test/water-class2b.car
A		tools/msi2lmp/test/water-class2b.mdf