[gmx-users] adding a new atom type

Shima Arasteh shima_arasteh2001 at yahoo.com
Wed Jul 25 13:30:45 CEST 2012


The force field which I am using is CHARMM36.
I added some new atom types to the atomtypes.atp .  Then I need to change the nonbonded.itp file. Are the atom names are used in .itp files? So how I find a last-defined atom types in the .itp file?

I just renamed some atomtypes and then added as the new atomtypes to .itp file, so I want to find a purposed atomtype and use its vdw parameter ( the same as what existed in .itp file.) 

Thanks in advance,


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