Victor is right! Everything in csg_inverse and its settings files is in 'simulation program units', i.e. for gromacs: nm, kJ/mol, ps (see gromacs manual) for espresso: reduced units (sigma,KT, tau) (see espresso manual)
I think, except for csg_boltzmann, we never actually use the temperature in csg. Have fun, Christoph Am 7. Dezember 2011 12:47 schrieb Victor Ruehle <[email protected]>: > 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. > -- Christoph Junghans Web: http://www.compphys.de -- 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.
