High Pressure Conformational Sampling

Conformational sampling nowadays is a standard routine in computational chemistry. Within this work we present a method to perform conformational sampling for systems exposed to elevated pressures within the CREST program, allowing us to model pressure-induced changes of molecular ensembles and structural parameters. For this purpose we extend the molecular Hamiltonian with the PV (pressure times volume) term, using the solvent-accessible volume. The volume computation is performed within the new standalone library \textsc{libpvol}. A first application shows good agreement with experimental data and provides a reasonable explanation for severe pressure-induced structural and spectroscopic changes of the molecule tetra(4-methoxyphenyl)ethylene.