Diffusion lammps f143f1a5465d

trunk@10662 f3b2605a-c512-4ea7…
f143f1a5465d
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Authored by sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa> on Aug 23 2013, 16:31.

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10662 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Details

Committed

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

Aug 23 2013, 16:31

Pushed

junge

Oct 6 2016, 16:49

Parents

rLAMMPS0bf07f466d6c: git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10661 f3b2605a-c512-4ea7…

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sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa> committed rLAMMPSf143f1a5465d: git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10662 f3b2605a-c512-4ea7… (authored by sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>).Aug 23 2013, 16:31

Changes (134)

				Path
	D			tools/msi2lmp
	D			tools/msi2lmp/README
	D			tools/msi2lmp/TriclinicModification.pdf
	D			tools/msi2lmp/biosym_frc_files
	D			tools/msi2lmp/biosym_frc_files/README
	D			tools/msi2lmp/biosym_frc_files/cff91.frc
	D			tools/msi2lmp/biosym_frc_files/clayff.frc
	D			tools/msi2lmp/biosym_frc_files/compass_published.frc
	D			tools/msi2lmp/biosym_frc_files/cvff.frc
	D			tools/msi2lmp/biosym_frc_files/cvff_aug.frc
	D			tools/msi2lmp/biosym_frc_files/oplsaa.frc
	D			tools/msi2lmp/biosym_frc_files/pcff.frc
	D			tools/msi2lmp/biosym_frc_files/pcff.rlb
	D			tools/msi2lmp/biosym_frc_files/pcff_templates.dat
	D			tools/msi2lmp/src
	D			tools/msi2lmp/src/CheckLists.c
	D			tools/msi2lmp/src/Forcefield.h
	D			tools/msi2lmp/src/GetParameters.c
	D			tools/msi2lmp/src/InitializeItems.c
	D			tools/msi2lmp/src/MakeLists.c
	D			tools/msi2lmp/src/Makefile
	D			tools/msi2lmp/src/ReadCarFile.c
	D			tools/msi2lmp/src/ReadFrcFile.c
	D			tools/msi2lmp/src/ReadMdfFile.c
	D			tools/msi2lmp/src/SearchAndFill.c
	D			tools/msi2lmp/src/WriteDataFile.c
	D			tools/msi2lmp/src/msi2lmp.c
	D			tools/msi2lmp/src/msi2lmp.h
	D			tools/msi2lmp/test
	D			tools/msi2lmp/test/PyAC_bulk-clayff.car
	D			tools/msi2lmp/test/PyAC_bulk-clayff.mdf
	D			tools/msi2lmp/test/benzene-class1.car
	D			tools/msi2lmp/test/benzene-class1.mdf
	D			tools/msi2lmp/test/benzene-class2a.car
	D			tools/msi2lmp/test/benzene-class2a.mdf
	D			tools/msi2lmp/test/benzene-class2b.car
	D			tools/msi2lmp/test/benzene-class2b.mdf
	D			tools/msi2lmp/test/crambin-class1.car
	D			tools/msi2lmp/test/crambin-class1.mdf
	D			tools/msi2lmp/test/data-compare.pl
	D			tools/msi2lmp/test/ethane-class1.car
	D			tools/msi2lmp/test/ethane-class1.mdf
	D			tools/msi2lmp/test/ethane-class2a.car
	D			tools/msi2lmp/test/ethane-class2a.mdf
	D			tools/msi2lmp/test/ethane-class2b.car
	D			tools/msi2lmp/test/ethane-class2b.mdf
	D			tools/msi2lmp/test/ethane-oplsaa.car
	D			tools/msi2lmp/test/ethane-oplsaa.mdf
	D			tools/msi2lmp/test/h2-h2o-class1.car
	D			tools/msi2lmp/test/h2-h2o-class1.mdf
	D			tools/msi2lmp/test/h2-h2o-class2b.car
	D			tools/msi2lmp/test/h2-h2o-class2b.mdf
	D			tools/msi2lmp/test/hydrogen-class1.car
	D			tools/msi2lmp/test/hydrogen-class1.mdf
	D			tools/msi2lmp/test/hydrogen-class2a.car
	D			tools/msi2lmp/test/hydrogen-class2a.mdf
	D			tools/msi2lmp/test/in.PyAC_bulk-clayff
	D			tools/msi2lmp/test/in.benzene-class1
	D			tools/msi2lmp/test/in.benzene-class2a
	D			tools/msi2lmp/test/in.benzene-class2b
	D			tools/msi2lmp/test/in.crambin-class1
	D			tools/msi2lmp/test/in.ethane-class1
	D			tools/msi2lmp/test/in.ethane-class2a
	D			tools/msi2lmp/test/in.ethane-class2b
	D			tools/msi2lmp/test/in.ethane-oplsaa
	D			tools/msi2lmp/test/in.h2-h2o-class1
	D			tools/msi2lmp/test/in.h2-h2o-class2b
	D			tools/msi2lmp/test/in.hydrogen-class1
	D			tools/msi2lmp/test/in.hydrogen-class2a
	D			tools/msi2lmp/test/in.naphthalene-class1
	D			tools/msi2lmp/test/in.naphthalene-class2a
	D			tools/msi2lmp/test/in.naphthalene-class2b
	D			tools/msi2lmp/test/in.nylon-class1
	D			tools/msi2lmp/test/in.phen3_cff97-class1
	D			tools/msi2lmp/test/in.water-class1
	D			tools/msi2lmp/test/in.water-class2b
	D			tools/msi2lmp/test/naphthalene-class1.car
	D			tools/msi2lmp/test/naphthalene-class1.mdf
	D			tools/msi2lmp/test/naphthalene-class2a.car
	D			tools/msi2lmp/test/naphthalene-class2a.mdf
	D			tools/msi2lmp/test/naphthalene-class2b.car
	D			tools/msi2lmp/test/naphthalene-class2b.mdf
	D			tools/msi2lmp/test/nylon-class1.car
	D			tools/msi2lmp/test/nylon-class1.mdf
	D			tools/msi2lmp/test/phen3_cff97-class1.car
	D			tools/msi2lmp/test/phen3_cff97-class1.mdf
	D			tools/msi2lmp/test/reference
	D			tools/msi2lmp/test/reference/PyAC_bulk-clayff.data
	D			tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2
	D			tools/msi2lmp/test/reference/benzene-class1.data
	D			tools/msi2lmp/test/reference/benzene-class1.data2
	D			tools/msi2lmp/test/reference/benzene-class1.data3
	D			tools/msi2lmp/test/reference/benzene-class2a.data
	D			tools/msi2lmp/test/reference/benzene-class2a.data2
	D			tools/msi2lmp/test/reference/benzene-class2b.data
	D			tools/msi2lmp/test/reference/benzene-class2b.data2
	D			tools/msi2lmp/test/reference/crambin-class1.data
	D			tools/msi2lmp/test/reference/crambin-class1.data2
	D			tools/msi2lmp/test/reference/ethane-class1.data
	D			tools/msi2lmp/test/reference/ethane-class1.data2
	D			tools/msi2lmp/test/reference/ethane-class2a.data
	D			tools/msi2lmp/test/reference/ethane-class2a.data2
	D			tools/msi2lmp/test/reference/ethane-class2b.data
	D			tools/msi2lmp/test/reference/ethane-class2b.data2
	D			tools/msi2lmp/test/reference/ethane-oplsaa.data
	D			tools/msi2lmp/test/reference/ethane-oplsaa.data2
	D			tools/msi2lmp/test/reference/h2-h2o-class1.data
	D			tools/msi2lmp/test/reference/h2-h2o-class1.data2
	D			tools/msi2lmp/test/reference/h2-h2o-class2b.data
	D			tools/msi2lmp/test/reference/h2-h2o-class2b.data2
	D			tools/msi2lmp/test/reference/hydrogen-class1.data
	D			tools/msi2lmp/test/reference/hydrogen-class1.data2
	D			tools/msi2lmp/test/reference/hydrogen-class2a.data
	D			tools/msi2lmp/test/reference/hydrogen-class2a.data2
	D			tools/msi2lmp/test/reference/naphthalene-class1.data
	D			tools/msi2lmp/test/reference/naphthalene-class1.data2
	D			tools/msi2lmp/test/reference/naphthalene-class2a.data
	D			tools/msi2lmp/test/reference/naphthalene-class2a.data2
	D			tools/msi2lmp/test/reference/naphthalene-class2b.data
	D			tools/msi2lmp/test/reference/naphthalene-class2b.data2
	D			tools/msi2lmp/test/reference/nylon-class1.data
	D			tools/msi2lmp/test/reference/nylon-class1.data2
	D			tools/msi2lmp/test/reference/phen3_cff97-class1.data
	D			tools/msi2lmp/test/reference/phen3_cff97-class1.data2
	D			tools/msi2lmp/test/reference/water-class1.data
	D			tools/msi2lmp/test/reference/water-class1.data2
	D			tools/msi2lmp/test/reference/water-class2b.data
	D			tools/msi2lmp/test/reference/water-class2b.data2
	D			tools/msi2lmp/test/runtests.sh
	D			tools/msi2lmp/test/test.input
	D			tools/msi2lmp/test/water-class1.car
	D			tools/msi2lmp/test/water-class1.mdf
	D			tools/msi2lmp/test/water-class2b.car
	D			tools/msi2lmp/test/water-class2b.mdf