Dear AMBERusersanddevelopers,
In MM_PBSA, the parameter ISTRNG - Ionic strength (in mM) for the Poisson-Boltzmann solvent.
In my protein system, there are two peptide chains, each of them has six positive charge.
The system also includes 4231 water molecules and periodic boundary condition. So I add
12 Cl- to neutralize this system and the volume is 136449.9 A^3. The following is my calculation
process about Ionic strength:
The ionic strength I = 0.5×Ci×(-1)^2
= 73.04 mM/L
Ci = 146.08 mM/L
Here I ignore the protein's charge, the Ci is the concentration of Cl-. I want to know whether the
calculation is ture. If my calculation is wrong, and how to calculate the Ionic strength in my system.
Thank you.
Qiankun Gong
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Received on Tue Jul 10 2018 - 20:00:03 PDT
