[gmx-developers] add ECEPP3 to gromacs

Dongsheng Zhang dong at pampas.chem.purdue.edu
Mon May 8 15:39:45 CEST 2006

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

Best wishes!


More information about the gromacs.org_gmx-developers mailing list