EFP parameter databases

S22 and S66 Parameters

The accuracy of EFP was benchmarked against SAPT on the example of dimers from S22 and S66 datasets of non-covalent interactions (see S22 EFP paper). Developed EFP parameters can be found here EFP S22 S66 parameters.

Note

S22/S66 EFP parameters are hybrid basis parameters (6-31G*/6-31+G* for electrostatics and 6-311++G(3df,2p) for polarization, dispersion and exchange-repulsion terms)

For convinience, these parameters are also provided below.

S22 set (geometries given in S22 EFP paper)

• 2aminopyridine.efp

• adenine-stack.efp

• adenine-wc.efp

• ethene.efp

• ethyne.efp.efp

• formicacid.efp.efp

• hydrogencyanide.efp

• indole.efp

• pyrazine.efp

• pyridone.efp

• thymine-stack.efp

• thymine-wc.efp

• uracil.efp

S66 set (original S66 geometries from here)

• acetamide-gp.efp

• acetamide-hb.efp

• aceticacid-gp.efp

• aceticacid-hb.efp

• ammonia.efp

• benzene.efp

• cyclopentane.efp

• formamide.efp

• methane.efp

• methanol.efp

• methylamine.efp

• neopentane.efp

• nmethylacetamide.efp

• pentane.efp

• phenol.efp

• pyridine.efp

• uracil-gp.efp

• water.efp

Amino acid parameters

Parameters for amino acids were created as described in Flexible EFP paper. The initial structures of amino acids were obtained from MD snapshots of cryptochrome 1 protein (Arabidopsis thaliana’s, Cry1At, PDB: 1U3D64), and futher geometry optimized. EFP parameters were computed at all unique minima. Three sets of parameters are available:

• single-basis 6-31G(d) set

• hybrid 6-31G(d)/6-31-+G(3df,2p) basis (diffuse functions are added to H atoms only)

• hybrid 6-31G(d)/6-311++G(3df,2p) basis (standard hybrid basis)

These EFP parameters can be found here: AA flexible EFP parameters.

This database is assumed to be used in combinatin with BioEFP and flexible EFP schemes, as described in BioEFP and Flexible EFP, respectively.

Note

We have not used the quality of this database for other proteins; please use it cautiosly.