标题: amber文件处理时水盒子 [打印本页] 作者Author: 洁洁lili 时间: 2021-11-4 11:16 标题: amber文件处理时水盒子 最近在准备跑靶向分子动力学但是要求始态与终态的分子量一致
准备好的文件显示水分子的数量是不一致的
请问能如何处理呢？
（我导出了pdb文件，直接删除了一定数量的水分子，然后重新准备不加水盒子，但是会报error） 作者Author: rpestana94 时间: 2021-11-4 22:30
You can use packmol to build your system or you can use solvate.sh which is in this path: $AMBERHOME/AmberTools/src/etc/Solvate.sh, I have never used it but in the amber manual it said you can solvate with a specific number of water molecules作者Author: 洁洁lili 时间: 2021-11-8 10:18
rpestana94 发表于 2021-11-4 22:30
You can use packmol to build your system or you can use solvate.sh which is in this path: $AMBERHOME ...