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?
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.
