2016-01-09 8:39 GMT-07:00 Mohammad Motevaselian <[email protected]>: > Hi, > > I am using the wjk pressure correction for water using either ibi or > relative entropy. I have looked into the "pressure_cor_wjk.pl" script > and to me it seems that the particle density used in the code should have > the units of (#/nm^3). So for water, I think the correct > particle_density to be specified in the setting.xml file should be 33.28 > (1/nm3). However, in the csg-tutorials/spce/ibi_pressure/setting.xml > the value of particle density is 3.2965. > > I would appreciate it, if you can tell me why the value of 3.2965 is used > for the water particle density. That was a typo, this example is suppose to use simple pressure correction. But anyhow, you are right particle density would be 2180/(4.03100^3)=33.2827!
Christoph > > Thanks, > Mohammad > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
