Welcome to the PrimaDORAC web interface

( J. Chem. Inf. Model., 2017, 57 (6), pp 1240-1245 )
Dept. of Chemistry, University of Florence

PrimaDORAC is a simple web interface that reads the coordinates of an organic molecule (no more than 60 heavy atoms) and produces the topology and parameters files for molecular dynamics simulations.

PrimaDORAC uses mopac7 for producing AM1-BCC charges and gaff2016 atomic types for topology definition. Prior to uploading or entering the SMILES string, read the README file and mind these few rules:

The final results are collected in a compressed tar archive for downloading and include:

Coordinate file to upload: OR paste here the SMILES code :

N.B. PrimaDORAC default behaviour [ Do nothing; Molecule is OK as is ] assumes that the end-user strictly follows the interface rules;
In this dropdown menu, the interface allows the end-user to switch, at his/her own risk, to non default behaviour by OpenBabel-checking/adding/removig hydrogen atoms

Optimization: YesNO