On 02/05/11, Zoe Hall <[email protected]> wrote: > Dear users, > > How would I go about adding a united-atom forcefield e.g. OPLS-UA, to gromacs > 4.5.3? >
Set aside a few weeks, look in share/top/oplsaa.ff, copy it to oplsua.ff in your working directory, rework the contents according to the OPLS-UA literature and your knowledge of chapter 5 of the GROMACS manual and test the results against a suitable reference implementation of OPLS-UA. Good luck! Mark
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