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. 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.
