We've been reproducing the hybrid thermoforce coupling we've seen in a few papers for AdRess, and we came to wonder about the thermoforce precoupling factor.
According to the votca documentation, eq 7.4, this is 1/(\rho^2*k_t). The value in the tutorials in votca, the value of 0.01382 for spc. When we've tried to calculate this value, we come up with 1.26 in internal gromacs units, which we believe to be kJ * nm^3 * mol^-1, derived from the pressure units of gromacs of kJ/mol/nm^3, and k_t being the compressibility of 4.5 * 10^-5 / bar. Which units were used in deriving the value of 0.01382? Are we using the correct value for k_t? Regards, Alex Peyser -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca?hl=en. For more options, visit https://groups.google.com/groups/opt_out.
