Dear Marc, in principle everything should be in kJ/mol, but it depends slightly on what you use.
For the iterative stuff with csg_inverse, it depends on in which units you gave kT in settings.xml. Force matching is in the native units of the md program (i.e. for Gromacs in kJ/mol). csg_boltzmann is the only programm which has kJ/mol still hardcoded. Best, Victor 2011/12/7 [email protected] <[email protected]>: > Hi guys, > Probably that it is dumb question, but I did not found any > information regarding the units of the potential... For instance, when > I compute the force plot and integrate it to obtain the potential, I > have no idea of the y axis of this new plot... Thanks, > > Marc > > -- > 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. > -- 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.
