[gmx-users] new atom type and force field
Mark.Abraham at anu.edu.au
Tue Jan 27 00:32:16 CET 2009
Shuangxing Dai wrote:
> Hi, all gmx users:
> I am doing a simulation with NaCl (and ZnO, GaN). I start with the
> .pdb file. But the Gromacs cannot recognize my new atom, such as Na, Cl.
> How to add new atoms to Gromacs?
> I am going to use periodical boundary conditions and LJ potential,
> shell model , apply loading , and check polarization. I do not know how
> to set the force field for LJ potential. Anyone know this can help me ?
You need to start with a thorough understanding of chapter 5 of the manual.
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