Diffusion lammps dbae00bfce44

import and adapt changes from jeff greathouse to support opls-aa
dbae00bfce44
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Authored by Axel Kohlmeyer <akohlmey@gmail.com> on Aug 2 2013, 13:13.

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Description

import and adapt changes from jeff greathouse to support opls-aa

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Committed

Axel Kohlmeyer <akohlmey@gmail.com>

Aug 2 2013, 13:13

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Oct 6 2016, 16:49

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rLAMMPS5b2056130a88: add serial and mt version of pppm/tip4p/cg

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Axel Kohlmeyer <akohlmey@gmail.com> committed rLAMMPSdbae00bfce44: import and adapt changes from jeff greathouse to support opls-aa (authored by Axel Kohlmeyer <akohlmey@gmail.com>).Aug 2 2013, 13:13

Changes (16)

				Path
	M			tools/msi2lmp/README
	A			tools/msi2lmp/biosym_frc_files/oplsaa.frc
	M			tools/msi2lmp/src/GetParameters.c
	M			tools/msi2lmp/src/InitializeItems.c
	M			tools/msi2lmp/src/ReadCarFile.c
	M			tools/msi2lmp/src/ReadFrcFile.c
	M			tools/msi2lmp/src/SearchAndFill.c
	M			tools/msi2lmp/src/WriteDataFile.c
	M			tools/msi2lmp/src/msi2lmp.c
	M			tools/msi2lmp/test/data-compare.pl
	A			tools/msi2lmp/test/ethane-oplsaa.car
	P			tools/msi2lmp/test/ethane-oplsaa.mdf Copied from tools/msi2lmp/test/ethane-class1.mdf
	P			tools/msi2lmp/test/in.ethane-oplsaa Copied from tools/msi2lmp/test/in.water-class1
	P			tools/msi2lmp/test/reference/ethane-oplsaa.data Copied from tools/msi2lmp/test/reference/ethane-class1.data
	A			tools/msi2lmp/test/reference/ethane-oplsaa.data2
	M			tools/msi2lmp/test/runtests.sh

rLAMMPSdbae00bfce44

tools/msi2lmp/README

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tools/msi2lmp/biosym_frc_files/oplsaa.frc

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tools/msi2lmp/src/GetParameters.c

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tools/msi2lmp/src/InitializeItems.c

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tools/msi2lmp/src/ReadCarFile.c

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tools/msi2lmp/src/ReadFrcFile.c

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tools/msi2lmp/src/SearchAndFill.c

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tools/msi2lmp/src/WriteDataFile.c

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tools/msi2lmp/src/msi2lmp.c

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tools/msi2lmp/test/data-compare.pl

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tools/msi2lmp/test/ethane-oplsaa.car

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tools/msi2lmp/test/ethane-oplsaa.mdf

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tools/msi2lmp/test/in.ethane-oplsaa

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tools/msi2lmp/test/reference/ethane-oplsaa.data

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tools/msi2lmp/test/reference/ethane-oplsaa.data2

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tools/msi2lmp/test/runtests.sh

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