各位大侠，我现在做的一个在常温下是晶体的物质十六酸，现在是验证其晶体结构。看了文献，有相关的物质硬脂酸，文献是这样说的，The initial configuration for the stearic acid crystal was taken
from Goto et al.12 and corresponds to the B-form (Figure 4b).The space group P21/a operators and lattice translations were used to generate all of the atomic coordinates from the asymmetric units. The carboxyl-group protons whose positions were not determined from the X-ray analysis were added in the simulation. Their positions were initially set to reproduce the double hydrogen bonding involving the carboxyl dimers. The MD simulation cell contained 100 molecules in a 5ax5bxc.文献貌似说最初的硬脂酸的结构是从文献来的，我查了引用文献是给出了原子坐标。我想问的是，我是先用MS做出晶格的结构再用gromacs跑，看能不能出现所谓的二聚体算的结构，还是用gromacs跑出一个结构，看是不是晶体？我现在也很混乱，不知道怎么办，对晶体也是也不懂。老师还让我把晶体结构进行X射线衍射模拟，我现在是在不知道怎么做了，谢谢大家，指点一二！

如果你的力场没有问题应该是可以的。和xray结果比较的话，需要计算structure factor，再和实验比较