[gmx-users] oplsaa force field and dummy atoms

David Mobley dmobley at gmail.com
Mon Jun 19 22:23:45 CEST 2006

I think I've seen this one in the archives before. Did you try
searching the list?

On 6/19/06, MURAT CETINKAYA <cetinkayam at psu.edu> wrote:
> Hi GMX users,
> My question is to calculate solvation free energy of a non-standard residue (I
> managed to define it into oplsaa database). I followed the tutorial prepared by
> groningen group (http://md.chem.rug.nl/education/Free-Energy_Course/index.html)
> My problem is how to use dummy atoms in ffoplsaa for my calculations. I think
> DUM is for tip4p water and there are other types like MNH3 and MCH3A. Question:
> Can I use the already defined dummy atoms (MNH3 etc) for my system? I dont think
> that these will be enough for my special molecule. Or, should I define new
> dummy atoms having same bonded interaction parameters (which should have the
> same procedure like defining the molecule originally). I hope my question is
> clear enough :)
> Thanks in advance
> Murat CETINKAYA, M.Sc.
> BioNanoMaterials Group,
> Dept. of Engr. Science and Mechanics,
> The Pennsylvania State University,
> University Park, PA 16802
> office: (814) 863 9967
> web: www.personal.psu.edu/muc176
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