关于Gromacs中溶剂化自由能的计算

dark_cosmos

在Gromacs中计算溶剂化自由能时需要定义解耦的分子type。但是manual中关于couple-moltype是这么说的：Here one can supply a molecule type (as defined in the topology)for calculating solvation or coupling free energies.There is a special option system that couples all molecule typesin the system. This can be useful for equilibrating a systemstarting from (nearly) random coordinates.free-energy has to be turned on.The Van der Waals interactions and/or charges in this molecule type can beturned on or off between lambda=0 and lambda=1, depending on the settingsof couple-lambda0 and couple-lambda1. If you want to decoupleone of several copies of a molecule, you need to copy and renamethe molecule definition in the topology.可是问题是我的moleculetype不只是一种，这样就没法使用了，不知道大家有没有遇到过这种情况。或者使用别的包可以计算这种问题的，谢谢大家。

dark_cosmos

好吧，我把几个要丢进溶剂的molecule给放在一个moleculetype下了，发现计算没有影响。这说明把一些乱七八遭的独立的分子放到一起也是可以的？大家有没有这么做过阿

一只小白m

请问能分享计算包吗