[gmx-users] modify non-bonded parameters

Yang Ye leafyoung81-group at yahoo.com
Tue Dec 27 11:43:13 CET 2005

I assume that your difficulty is what to be filled in [pairtypes]
section. You need to decide whether you need pair interactions between
the new-typed atoms and other atoms. However, it is not what you may
decide easily (I am no expert to this). It will depend on your topology
and what atom you want to mimic. If you are mimicking a certain type of
atom, you may copy its pair interaction parameters for your new atom.

Yang Ye

主月 :) wrote:

> Hi:
> every one! I want to modify non-bonded parameters. For example, if i
> use GMX force field. I can find the non bonded function and its
> combine rule. And in ffgmxnb.itp, there are [ atomtypes ] [
> nonbond_params ][ pairtypes ]. How can i add new atom type just with
> different nonbond parameter.
> 3X
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Yang Ye
/Computational Biology Lab
School of Biological Sciences
Nanyang Technological University
Tel: 6316-2884

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