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JOYCE Download

JOYCE is freely distributed at the ICCOM-CNR website.

Download JOYCE here.

Download the JOYCE 3.0 manual here.

JOYCE Installation

The JOYCE package runs on any Linux platform. The go.joyce script, which is devised for easily handling the program, is intended to work under tcsh shell. Notwithstanding bash users can find in the source directory an equivalent go.joyce.sh script, in the following all examples will be referred to the original go.joyce.

The only requirement for JOYCE installation is a Fortran compiler, such as gfortran, ifort or any other. Please note that the currently implemented compilers are:

  • gfortran - free GNU compiler (default)
  • ifort - Intel compiler, available for academic use
  • pgf90 - Portland compiler

To install the program you should follow the next steps:

  1. Download the tarball Joyce.v3.0.tgz

  2. Unzip and untar the JOYCE package tarball, Joyce.v3.0.tgz, with the command: tar -xzvf Joyce.v3.0.tgz

  3. Set the environmental variable JOYCE to where the program was unpacked, e.g. if the program was unpacked in the user home directly write (in tcsh shell): setenv JOYCE /home/username/Joyce.v3.0 Alternatively, you can add the aforementioned variable definition in your login script.

  4. Copy the JOYCE main script executable (go.joyce in your bin directory (/home/$USER/bin) or in any other directory contained in your PATH: cp \(JOYCE/bin/go.joyce /home/\)USER/bin/.

  5. Compile the program with the command go.joyce -f to use gfortran default compiler. Just type go.joyce to see other compiling options.

Force Field Templates

Below, find a collection of molecular species with commented templates to reproduce the parametrizations of published works.

1. Pyridine. Click here to download

2. Isoxazole. Click here to download

3. Butane. Click here to download

4. 5CB. Click here to download


Please, cite the following references if your results are obtained, also partially, by using JOYCE:

[1] I. Cacelli and G. Prampolini, “Parametrization and Validation of of Intramolecular Force Fields Derived from DFT Calculations” J. Chem. Theory Comput., 3, 1803 (2007).

[2] V. Barone, I. Cacelli, N. De Mitri, D. Licari, S. Monti and G. Prampolini “JOYCE and ULYSSES: integrated and user-friendly tools for the parameterization of intra-molecular force fields from quantum mechanical data” Phys. Chem. Chem. Phys., 15, 3736 (2013).

[3] Cerezo, J., Prampolini, G. and Cacelli, I. "Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms" Theor. Chem. Acc., 137, 80 (2018).

[4] Giannini S., Martinez P. M., Semmeq A., Galvez J. P., Piras A., Landi A., Padula D., Vilhena J.-G., Cerezo J., and Prampolini G. "JOYCE3.0: A General Protocol for the Specific Parameterization of Accurate Intramolecular Quantum Mechanically Derived Force-Fields" submitted, J. Chem. Theory Comput. (2025).