Bellow, I give force-field (FF) files for molecules and ions, that can be easily used to produce input files for GROMACS and DL-POLY using DLPGEN (this list is continually updated). The files can be downloaded individually for each molecule. The CL&P [1] FF file should be used with the cations, anions and neutral molecules, while the OPLS-AA [2] FF file is required for crystals. Please note that the CL&P FF is also based on OPLS. Thus, if required, it is possible to mix the data included in the two files, taking caution not to repeat the atom names. The nomenclature used with the OPLS-AA force field is given in a included PDF file. In the case of the CL&P file, the nomenclature is consistent with the one used in the original papers. Finally, the DLPGEN program manual can also be download from here (please note that a copy is also included with the program package).

The included examples to build input files for the simulation of crystal structures, use COR files recorded with ConQuest from CSD. In this case, all necessary files to run DLPGEN are given in a package. For more details using COR files with DLPGEN, please, read the program Manual.

The current list of molecules/files that can be currently downloaded is given below. If you require any other molecule, please, contact me, because I can have it in my personal database, but the upload to this webpage has not been done yet. Please, always check the content of the files and the files generated by DLPGEN. In principal, the documents available for download are correct, but, while preparing the input files for download in this webpage, it is easy to do a mistake. Thus, in no event I'm liable for any problem coming from the use of the information contained in this website.

Please mind that, if your force field file (cl_p.lib) is dated before the last update, it will not contain the parametrization for the new molecules included in the force field. To do it so, download the new file from the link above.

(Last update 11-11-2017)

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           CATIONS

Name
Structure
File

1-methyl-n-alkylimidazolium

(n= 2-10, 18)

1-alkyl-2,3,4,5,6,7,8,9-octamethylferrocenium

(n=2-8 and 10)]

 

2-hydroxy-N,N,N-trimethylpropylaminium
3-hydroxy-N,N,N-dimethylethylaminium
propyl-N,N,N-tetrabutylammonium
N-ethyl-N,N-dimethylbutan-1-aminium
ammonium
tetraethylammonium
N-ethyl-2-methoxy-N,N-dimethylethanaminium
1,1-dimethylpyrrolidinium
1,2,3,4,5-pentamethylimidazolium
2-Ethyl-1,3-diisopropyl-4,5-dimethylimidazol-3-ium
1-Isopropyl-3-methyl-1H-imidazolium
C1_H_iC3_H_H_im
1-Allyl-3-methylimidazolium
4,5-diiodo-1-ethyl-3-methylimidazolium
2-Chloro-2,3-dihydro-1,3-diisopropyl-4,5-dimethylimidazol-2-ium
2-Bromo-2,3-dihydro-1,3-diisopropyl-4,5-dimethylimidazol-2-ium
2-Iodo-2,3-dihydro-1,3-diisopropyl-4,5-dimethylimidazol-2-ium
1-Allyl-2,4,5-tribromo-3-methyl-1H-imidazol-3-ium
1-Allyl-2,4,5-tribromo-3-ethyl-1H-imidazol-3-ium
1,3-Diethyl-2-iodo-4,5-dimethylimidazolium
4,5-Dichloro-1,3-dimethylimidazolium
4,5-Dichloro-1-methyl-2-ethyl-imidazolium
4,5-dichloro-1-n-butyl-3-methyl-1H-imidazol-3-ium
4-chloro-1-n-butyl-3-methyl-1H-imidazol-3-ium
5-chloro-1-n-butyl-3-methyl-1H-imidazol-3-ium
4,5-Di-iodo-3-methyl-1-propyl-1H-imidazol-3-ium
4,5-Di-iodo-3-methyl-1-butyl-1H-imidazol-3-ium
4,5-Dibromo-1-n-butyl-3-methyl-1H-imidazol-3-ium
4,5-Dibromo-3-methyl-1-propyl-1H-imidazol-3-ium
4,5-dibromo-1-ethyl-3-methylimidazolium

Name
Structure
File

acetate

trifluoroacetate

alkylsulnate

(n = 2, 4, 6 and 8)

ethylsulfate

chloride

Cl-

bromide

Br-

Iodide

I-

nitrate

thiocyanate

triflate

bistriflimide

bis(fluorosulfonyl)amide

FSI_old

FSI_New

((perfluorobutyl)sulfonyl)

((trifluoromethyl)sulfonyl)

amide

bis[(pentafluoroethyl)sulfonyl]imide
2,2,2-trifluoro-N-(trifluoromethylsulfonyl) acetamide
2,2,2-(trifluoromethyl) sulfonyl-N-cyanoamide
nonafluorobutanesulfonate

hexafluorophosphate

tetrafluoroborate

BF4-

tris(pentafluoroethyl)

trifluorophosphate

dicyanamide

 

Name
Structure
File

Water

1,2-etanodiol

1,2-butanodiol

1,2-pentanodiol

1,2-heaxanodiol

1,3-propanodiol

1,5-pentanodiol

2,3-butanodiol

1-alkyl-alcohol (n=4, 5, 6, 8)

heptane

urea

dimethylsulfoxide

ketone

tetrahydrofuran

 

           CRYSTALS

Molecule*
Structure
File

Benzoic acid

Ref: BENZAC02

Benzene

Ref: BENZEN02

Methylparaben

Ref: CEBGOF01

Paracetamol Form I

Ref: HXACAN01

Paracetamol Form II

Ref: HXACAN23

4’-hydroxyacetophenone with 1.5 water molecules

Ref: QURTIH

Maleic acid

Ref: MALIAC11

Nicotinic acid

Ref: NICOAC02

Salicylamide

Ref: SALMID01

* Ref indicates the crystal structure reference code at the Cambridge Structural Database.

 

[1] J.N. Canongia Lopes, A.A.H. Pádua; Theor. Chem. Acc. 2012, 131, 1129.

[2] W.L. Jorgensen, D.S. Maxwell, J. Tirado-Rives; J. Am. Chem. Soc. 1996, 118, 11225–11236.

 

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