Thank you, Ray! I guess that is the reason why all PB energies are the same. I will rerun the PB calculations. So when I used radiopt =1, where thoes parameters come from?
Mingche
> Sorry! I forgot to mention that for PB calculation, I used readiopt =
> 1, not 0. For each radius, I changed Both Born radii of Mg2+ in prmpot
> file and corresponding Mg2+ radius in the mdread.f file (for sander
> and pbsa). Did I do something wrong?
Yes, you did it wrong. I suggest that you just use radiopt=0, i.e. use
the radii in the prmtop and change the radius of Mg2+ in the prmtop file.
Best,
Ray
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Received on Fri Dec 02 2005 - 19:53:00 PST
