Bryce Group: Computational Biophysics and Drug Design is part
of the School of Pharmacy and Pharmaceutical Sciences
Bryce Group: Computational Biophysics and Drug Design

AMBER parameter database

The parameters archived here are for use with the AMBER force field and may be freely downloaded. For convenience, the parameter sets are divided into:

Each parameter set is defined by an OFF or PREP file, a FRCMOD or FRCFLD file and information about the parameters, provided under the name of the contributor, which includes:

When using the parameter set, please be sure to cite the given reference. Standard parameters for proteins and nucleic acids are available elsewhere. Finally, please note that we cannot accept responsibility for the parameter quality archived here.

Please consider contributing your AMBER parameters to this database for other AMBER users to download and use, and to provide a starting point for parametrization of similar molecules. Guidelines are available for AMBER parameter development (AMBER9 Manual, "Specifying a force field", or AMBER8 Manual, "Science Background", p.254). A list of links related to AMBER parameters is also maintained.

The database is maintained by Richard Bryce, to whom specific correspondence and queries about this site should be directed to: 
R.A.Bryce@manchester.ac.uk or by writing to The School of Pharmacy and Pharmaceutical Sciences, University of Manchester, Oxford Road, Manchester, M13 9PL, UK.

 


         

Cofactors

       
GDP (revised phosphate parameters)   PREP FRCMOD Carlson
GTP (revised phosphate parameters)   PREP FRCMOD Carlson
ADP (revised phosphate parameters)   PREP FRCMOD Carlson
ATP (revised phosphate parameters)   PREP FRCMOD Carlson
flavin mononucleotide (fully oxidized), FMN   OFF FRCFLD Suhnel
flavin adenine dinucleotide anion, FADH(-)   OFF FRCFLD Stuchebrukhov
NAD(+)   OFF FRCMOD Walker
NADH   OFF FRCMOD Walker
NAD(+)   PREP FRCMOD Ryde
NADH   PREP FRCMOD Ryde
NADP(+)   PREP FRCMOD Ryde
NADPH   PREP FRCMOD Ryde
NADP(+)   PREP FRCMOD Gready
NADPH   PREP FRCMOD Gready
heme (all-atom)   PREP FRCMOD Giammona
heme (united-atom)   PREP FRCMOD Giammona

Carbohydrates

       
monosaccharide units (Glycam04)   PREP FRCMOD Woods
monosaccharide units (Glycam04EP, includes lone pairs)   PREP FRCMOD Woods
monosaccharide units (Glycam_2000)   PREP FRCMOD Woods

Lipids

       
DMPC   PREP FRCMOD Gould/Rosso
DMPC equilibrated box   PRMTOP RESTRT Gould/Rosso
DOPC   PREP FRCMOD Gould/Rosso
DOPC equilibrated box   PRMTOP RESTRT Gould/Rosso

Nucleic Acid

       
8-oxoguanine   PREP FRCMOD Simmerling
modified bases appearing in tRNA-phe from yeast   OFF FRCMOD Case
2-(2'-hydroxyphenyl)benzoxazole/sugar (modified DNA nucleotide)   OFF FRCMOD Case
2-amino purine   OFF FRCMOD Case
R-guanosine of GDP-mannose   PREP FRCMOD Imberty
pyrophosphate of GDP-mannose   PREP FRCMOD Imberty
mannose of GDP-mannose   PREP FRCMOD Imberty
3' phosphoramidate modified DNA/RNA   PREP FRCMOD Cieplak
thymine dimer   OFF FRCFLD Stuchebrukhov
 

Proteins

5,5,5-trifluoroleucine   OFF FRCMOD Pendley
5,5,5,5',5',5'-hexafluoroleucine   OFF FRCMOD Pendley
N-terminal ornithine   OFF FRCMOD Pendley
ornithine   OFF FRCMOD Pendley
heptanoic acid   OFF FRCMOD Pendley
phosphohistidine with single protonated phosphate group, phosphorylated at ND1, HIS(ND1)-PO2(OH)   OFF FRCMOD Sticht
phosphohistidine with unprotonated phosphate group, phosphorylated at ND1, HIS(ND1)-PO3   OFF FRCMOD Sticht
phosphohistidine with single protonated phosphate group, phosphorylated at NE2, HIS(NE2)-PO2(OH)   OFF FRCMOD Sticht
phosphohistidine with unprotonated phosphate group, phosphorylated at NE2, HIS(NE2)-PO3   OFF FRCMOD Sticht
phosphoserine with single protonated phosphate group, SER-PO2(OH)   OFF FRCMOD Sticht
phosphoserine with unprotonated phosphate group, SER-PO3   OFF FRCMOD Sticht
phosphothreonine with single protonated phosphate group, THR-PO2(OH)   OFF FRCMOD Sticht
phosphothreonine with unprotonated phosphate group, THR-PO3   OFF FRCMOD Sticht
phosphotyrosine with single protonated phosphate group, TYR-PO2(OH)   OFF FRCMOD Sticht
phosphotyrosine with unprotonated phosphate group, TYR-PO3   OFF FRCMOD Sticht
phosphoserine   OFF FRCMOD Craft
phosphothreonine   OFF FRCMOD Craft
phosphotyrosine   OFF FRCMOD Craft
     

Organic Molecules

saquinavir   PREP FRCMOD Lepsik
indinavir   PREP FRCMOD Lepsik
calix[4]pyrrole   OFF FRCMOD Blas
octafluorocalix[4]pyrrole   OFF FRCMOD Blas
tri-n-butyl-phosphate   PREP FRCMOD Baaden
calix[4]arenes   PREP FRCMOD Baaden
calicheamyicin   OFF FRCMOD Case
duocarmycin SA   OFF FRCMOD Case
     

Ions

     
cobalt hexaammine   OFF FRCMOD Cheatham
hydronium ion, H3O(+)   PREP FRCMOD Baaden
nitrate/nitric acid, NO3(-)/HNO3   PREP FRCMOD Baaden
triflate, CF3SO3(-)   PREP FRCMOD Baaden
perchlorate, ClO4(-)   PREP FRCMOD Baaden
lanthanides, Eu(3+), La(3+), Yb(3+)   PREP FRCMOD Baaden
Mn(2+)   PREP FRCMOD Bradbrook
Ca(2+)   PREP FRCMOD Bradbrook
         
 

Solvent boxes

     
dimethylsulfoxide, DMSO (all atom) BOX OFF FRCMOD Dalmaris
acetonitrile, CH3CN (all atom) BOX PREP FRCMOD Jaime
acetonitrile, CH3CN (united atom) BOX OFF FRCMOD Blas
dichloromethane, CH2Cl2 (united atom) BOX OFF FRCMOD Blas
methanol BOX PREP FRCMOD Caldwell
chloroform, CHCl3 BOX PREP FRCMOD Caldwell
N-methyl acetamide BOX PREP FRCMOD Caldwell