Data Files for Mapping the Conformational Free Energy of Aspartic Acid in the Gas Phase and in Aqueous Solution

The data are divided in sub-projects where different systems were simulated with different force fields.

CHARMM_: simulations run with the CHARMM36 force field
AMBER_: simulations run with the AMBER FF99SB-ILDN force field
OPLS_: simulations run with the
OPLS-AA force field
Conformations_: ab initio (DFT-B3LYP & MP2) calculations on selected conformers

_NV.tar.gz: simulations of neutral Asp in vacuo
_ZW.tar.gz: simulations of zwitterionic Asp in water
_NW.tar.gz: simulations of neutral Asp in water
_ZV.tar.gz: simulations of zwitterionic Asp in vacuo
The simulations using force fields were run with the NAMD 2.9 molecular dynamics package and the metadynamics PLUMED 1.3 plug-in.

Ab initio geometry optimization and single point calculations were run with Gaussian 09. For a full description of the data files please see the accompanying ReadMe file.