Thanks Justin, I had a look at the manual regarding tabulated potentials... for clarity, The table values must contain: x, f(x), −f(x), g(x), −g(x), h(x), −h(x).
For my function then would f(x) = 1/r g(x) = eps*[(sig/r)^12 - 2*(sig/r)^6] and h(x) = -epsG*[exp-(((r-rG)^2) / (2*sigG^2))] ? Also from the manual: "The parameters A, B, and C are read from the topology. The type of interaction, Lennard-Jones or Buckingham, is determined by the nbfunc parameter in the [ defaults ] directive of the topology." How would the A,B & C terms be applied to my function with 5 constants? What would 'nbfunc' have to be set to? Regards, Andrish -- View this message in context: http://gromacs.5086.x6.nabble.com/Applying-a-Lennard-Jones-Gauss-potential-function-for-TIP5P-water-tp5007415p5007418.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
