[Apbs-users] ion concentration for polar solvation energy

[Di P. <dp...@ua...>]

Hi, all:

I have used APBS to calculate ploar sovation energy for protein after
the MD simulation. In MD simulation, I treat the system with 150mM NaCL,
and tip3p water. For APBS run, I am a little confused about whether I
should define the ion concentration in the APBS .in file. Because
actually the input pqr file I used for APBS does not include ion and
water.

Thank you very much.=20

Di,Pan
Graduate Student at
School of Engineering
Department of Biomedical Engineering
University of Alabama at Birmingham