GROMACS IFT input topologies and conformations used in the research article entitled: "Predictions of water/oil interfacial tension at elevated temperatures and pressures: A molecular dynamics simulation study with biomolecular force fields."

Sample configurations and topology files used as input in Gromacs for the calculation by means of molecular dynamics (MD) simulations of the interfacial tension (IFT) of mixtures of water with i) toluene (water/toluene), ii) n-dodecane (water/n-dodecane) and iii) a 50:50 % wt toluene:n-dodecane mixture (water/toluene/n-dodecane), at 1.83 MPa and temperatures ranging from 383.15 to 443.15 K.

本数据集包含用于 Gromacs 计算的样本配置文件和拓扑文件，该计算通过分子动力学（MD）模拟方法研究了水与以下混合物的界面张力（IFT）：i）甲苯（水/甲苯），ii）正十二烷（水/正十二烷）以及iii）50:50 % 按重量比甲苯:正十二烷的混合物（水/甲苯/正十二烷），在1.83 MPa 压力和383.15 至 443.15 K 温度范围内。