.... yes, but the concentration of counterions (Cl-) in my system is only
0.039 M and to reach physiological conditions i have to add about 50 Na+
and Cl- ions, but i dont want to add ions close to protein. What about
modification of WATBOX216 ???
> you may calculate the volume of the solvated box, and obtain the number
> the ions needed to achieve specific salt concentration, say 0.15 M. then
> you want to use leap to add those ions... good luck.. yan
>
>
> > Dear AMBERs,
> >
> > could you recommend me, please, the easiest way to build .top and .crd
> > file in Xleap for simulation with 0.15M - NaCl?
> >
> > Many thanks in advance,
> >
> > Michal Otyepka
> >
Received on Thu May 15 2003 - 16:53:01 PDT
