Hi, 2012/10/31 Anu Nagarajan <[email protected]>: > Hi, > > I am trying to run the thermodynamic force using csg_inverse. I have the > settings.xml file with appropriate options for my system. But, when I try to > run TF, I get about 2-3 iterations after which the temperature gets really > high and the system becomes unstable. I have the latest version (1.2.3) of > votca. I computed the prefactor based on the compressibility of the > atomistic region. According to the tutorial and the paper, I have set the > TF range to be d(skin)+d(at)+d(hy)+d(skin) where d(skin) is right now half > the cutoff distance. The entire molecule is one charge group and I have 12 > atoms plus virtual site. Do I have to change any values in the settings.xml > file? Is there anything I might be missing? The parameters will depend on the system you study. Here are some things you could try: - increase adress_ex_forcecap in the mdp file - increase the spline grid (spline_start, spline_end in cg.non-bonded.inverse.tf) in setting.xml - add a cg_prefactor in cg.non-bonded.inverse.tf, which is based on the compressibility of the cg model - scale the update (add postupd task scale) by something < 1
Sebastian, please add stuff if I have missed something. Christoph > > I appreciate any help in this matter! > > Thanks! > Anu > > -- > 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.
