yuqingxiong96

[mmpbsa.zip](https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/files/13703923/mmpbsa.zip) Here is the file.

Thank you very much for your reply. I will try your suggestion

I tried different indi values and it really helped this system. I have another small molecule with -6 charges, the value calculated when the default value of indi is 1...

For a system with 6 negative charges in a small molecule, I calculated that the binding free energy is more than -60, which is too negative, I don't think it...

> You might want to take a look at this paper where they adjusted the charge of bimetal centers. The usual +2 charge for metals like Zn or Mn in...