Potential of mean force and umbrella sampling histograms for MA/CActd and CActd/CActd complexes

PMF & Histogram data for CActd/CActd and MA/CActd complexes - md_pull.mdp Gromacs' molecular dynamics parameters for pulling process of complexes, used for generating starting configurations for the umbrella sampling windows. These windows are used to obtain histograms of COM separations which are used to calculate the potential of mean force for each of the complexes by the weighted histogram method (WHAM). - distPull-MACA.xvg Table of distance (nm) vs time (ps) for the pulling process of the MA/CActd complex - distPull-CACA.xvg Table of distance (nm) vs time (ps) for the pulling process of the CActd/CActd complex - histoMACA.xvg Table of histograms (count) vs COM separation (nm) from umbrella sampling of the MA/CActd complex - histoCACA.xvg Table of histograms (count) vs COM separation (nm) from umbrella sampling of the CActd/CActd complex - PMF_MA_CActd.txt Table of potential of mean force (kcal/mol) vs COM separation (nm) for the MA/CActd complex. - PMF_CActd_CActd.txt Table of potential of mean force (kcal/mol) vs COM separation (nm) for the CActd/CActd complex.本数据集包含CActd/CActd与MA/CActd复合物的平均力势（Potential of Mean Force, PMF）及直方图数据： - md_pull.mdp：Gromacs软件用于复合物牵引过程的分子动力学参数文件，用于生成伞形采样窗口的初始构型。此类伞形采样窗口可获取质心（Center of Mass, COM）间距的直方图数据，进而通过加权直方图分析法（Weighted Histogram Analysis Method, WHAM）计算各复合物的平均力势。 - distPull-MACA.xvg：MA/CActd复合物牵引过程的距离（单位：纳米，nm）随时间（单位：皮秒，ps）变化数据表 - distPull-CACA.xvg：CActd/CActd复合物牵引过程的距离（单位：纳米，nm）随时间（单位：皮秒，ps）变化数据表 - histoMACA.xvg：MA/CActd复合物伞形采样所得的质心间距（单位：纳米，nm）与直方图计数对应数据表 - histoCACA.xvg：CActd/CActd复合物伞形采样所得的质心间距（单位：纳米，nm）与直方图计数对应数据表 - PMF_MA_CActd.txt：MA/CActd复合物的平均力势（单位：千卡每摩尔，kcal/mol）随质心间距（单位：纳米，nm）变化数据表 - PMF_CActd_CActd.txt：CActd/CActd复合物的平均力势（单位：千卡每摩尔，kcal/mol）随质心间距（单位：纳米，nm）变化数据表