[gmx-users] Adding OPLS-UA forcefield

Mark Abraham mark.abraham at anu.edu.au
Mon May 2 11:55:32 CEST 2011

On 02/05/11, Zoe Hall  <zoe.hall at chem.ox.ac.uk> 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!

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