- 1 创建初始结构
- 1.1 用xleap绘制分子
- 1.2 创建pdb文件
- 1.3 重复步骤
- 2 Antechamber
- 2.1 产生乙腈的mol2和frcmod文件
- 2.2 硼原子的问题
- 2.3 在xLEaP中输入
- 3 Parmchk
- 4 Packmol
- 5 使用tLEaP生成Amber prmtop文件
- 6 用Sander进行最小化
- 7 运行分子动力学模拟
- 8 用ptraj成像
- 9 自扩散系数
- 10 结论
- 11 参考文献
结论
- 2022-03-16 19:28:20
- 青
- 758
- 最后编辑:青 于 2022-03-18 11:10:54
We simulated a room temperature ionic liquid starting from scratch by “hand-drawing” the molecules with xleap, optimizing the geometry with antechamber, generating the topology and coordinates file with xleap/tleap, and running minimization and MD simulations with sander. We also used ptraj to perform analyses on the data we collected, such as calculating RDFs and self-diffusion coefficients, and we used xmgrace and gnuplot to aid us in visualizing the data. Hopefully, by the end of this tutorial, you'll feel more comfortable with the numerous tools the AMBER suite provides, and you can now move on to more complex simulations (and more complex analyses!).