[gmx-developers] add ECEPP3 to gromacs

Mark Abraham Mark.Abraham at anu.edu.au
Mon May 8 15:58:16 CEST 2006

Dongsheng Zhang wrote:
> Dear GMX developers.
> I would like to add ECEPP3 force field to gromacs. Could anyone kindly
> give me some suggestions?
> I checked  ffoplsaanb.itp, there are values for charge and mass for each
> atom. However, in ffamber94nb.itp, all vales for mass and charge for
> each atom are zeros. I guess this is because the value of mass can be
> found in .atp, and the charge can be found in .rtp. Is my guess correct?
> I'd like to know more about the format for each force field related file
> ff* and the unit for each parameter. I know I can find those from the
> manual. I just want the second opinion to make sure everything is
> correct.

Compare the parameters in the already-implemented force fields to the 
values for those parameters in the literature to confirm you understand 
everything properly.


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