tSPICA: Temperature- and Pressure-Dependent Coarse-Grained Force Field for Organic Molecules
MZ Griffiths and W Shinoda, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 59, 3829-3838 (2019).
Coarse-grained (CG) force fields optimized for a thermodynamic state typically lack transferability to different thermodynamic conditions. This work aims to improve the SPICA (formerly SDK) force field's transferability at higher temperatures and pressures via a relatively simple scaling of the CG parameters while remaining consistent with SPICA at ambient conditions. The temperature- and pressure-dependent model, termed tSPICA, agrees better with experimental data over a wider range of temperature and pressure than the standard SPICA model for molecular assembly thermodynamic properties. tSPICA shows an improvement in response to increasing temperature for the test case of a C12E6 aqueous solution showing behavior nearer to that experimentally determined.
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