Hi Sikandar, One can constrain two particles at a specific distance (r) and then run MD with this constraint. The force on the constraint will give you PMF(r). This is normally used when you have a very dilute system (e.g. solute/solvent system and solute-solute PMF). In this case it is difficult (impossible?) to obtain g(r) with a reasonable accuracy.
We have the scripts but you will have to adapt them to your environment. Send an email to Sasha Lukyanov (lukya...@mpip- mainz.mpg.de) if you want to have them. Best, Denis -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
