GitHub - vladislavivanistsev/RTIL-FF: Gromacs Topology Files for common Ionic Liquids

RTIL-FF

Gromacs Topology Files for common Ionic Liquids containing: [EMIm]⁺, [BMIm]⁺, [BPy]⁺, [BMPyr]⁺, [N₂₂₁₄]⁺, [BF₄]⁻, [PF₆]⁻, Cl⁻, [FSI]⁻, [TFSI]⁻, [SCN]⁻, [N(CN)₂]⁻ ([DCA]⁻), [B(CN)₄]⁻, [FEP]⁻ ions.

Use with caution. Check the FF before use and, in case of any errors, please report them.

Name		Name	Last commit message	Last commit date
Latest commit History 105 Commits
BCN4.pdb		BCN4.pdb
BCN4_AtTy_OPLSAA.itp		BCN4_AtTy_OPLSAA.itp
BCN4_OPLSAA.itp		BCN4_OPLSAA.itp
BF4.pdb		BF4.pdb
BF4_AtTy_OPLSAA.itp		BF4_AtTy_OPLSAA.itp
BF4_OPLSAA.itp		BF4_OPLSAA.itp
BMIm.pdb		BMIm.pdb
BMIm_AtTy_OPLSAA.itp		BMIm_AtTy_OPLSAA.itp
BMIm_OPLSAA.itp		BMIm_OPLSAA.itp
BMPyr.pdb		BMPyr.pdb
BMPyr_AtTy_OPLSAA.itp		BMPyr_AtTy_OPLSAA.itp
BMPyr_OPLSAA.itp		BMPyr_OPLSAA.itp
BPy.pdb		BPy.pdb
BPy_AtTy_OPLSAA.itp		BPy_AtTy_OPLSAA.itp
BPy_OPLSAA.itp		BPy_OPLSAA.itp
Cl.pdb		Cl.pdb
Cl_AtTy_OPLSAA.itp		Cl_AtTy_OPLSAA.itp
Cl_OPLSAA.itp		Cl_OPLSAA.itp
DCA.pdb		DCA.pdb
DCA_AtTy_OPLSAA.itp		DCA_AtTy_OPLSAA.itp
DCA_OPLSAA.itp		DCA_OPLSAA.itp
EMIm.pdb		EMIm.pdb
EMIm_AtTy_OPLSAA.itp		EMIm_AtTy_OPLSAA.itp
EMIm_OPLSAA.itp		EMIm_OPLSAA.itp
FEP.pdb		FEP.pdb
FEP_AtTy_OPLSAA.itp		FEP_AtTy_OPLSAA.itp
FEP_OPLSAA.itp		FEP_OPLSAA.itp
FSI.pdb		FSI.pdb
FSI_AtTy_OPLSAA.itp		FSI_AtTy_OPLSAA.itp
FSI_OPLSAA.itp		FSI_OPLSAA.itp
N2214.pdb		N2214.pdb
N2214_AtTy_OPLSAA.itp		N2214_AtTy_OPLSAA.itp
N2214_OPLSAA.itp		N2214_OPLSAA.itp
PF6.pdb		PF6.pdb
PF6_AtTy_OPLSAA.itp		PF6_AtTy_OPLSAA.itp
PF6_OPLSAA.itp		PF6_OPLSAA.itp
README.md		README.md
SCN.pdb		SCN.pdb
SCN_AtTy_OPLSAA.itp		SCN_AtTy_OPLSAA.itp
SCN_OPLSAA.itp		SCN_OPLSAA.itp
TFSI.pdb		TFSI.pdb
TFSI_AtTy_OPLSAA.itp		TFSI_AtTy_OPLSAA.itp
TFSI_OPLSAA.itp		TFSI_OPLSAA.itp

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