Dear Guru!<br><br>have you got any idea, on what how to calculate pH. for the system?<br>i'm solving a promblem of coil-globule transition for polymer.<br>do the topology for my structure(opls ff), do MD in water (spc). get the statiscts. everything is ok.
<br>the summary charge is equal to zero. no dissociation.<br>so the question is - how to calculate pH. or it's not possible?<br>if it is possible, than how to variate this pH in some range.<br><br>I allready try to use genion, but didn't get good results, on case of very big dependence of the results from the initial conformations of ions.
<br clear="all"><br>-- <br>Dmitriy Golubovsky