[gmx-users] new molecule rtp and itp files?

[Anton Feenstra]

Milton Taidi Sonoda wrote:

> Could I add the new bonded ff parameters in the rtp file?
> I should say that the new parameter are different from
> the xxxtypes present in the ffxxxbon.itp.
> Do I have to define new xxxtypes for these parameters in
> the ffxxxbon.itp, or the values readed in the rtp are OK?

You can add explicit bonded parameters in the .itp file as well
as in the .rtp file. As David already pointed out, you only need
one of them, not both. Only if there are no parameters for a certain
(bonded) interaction, grompp will start looking in the ffxxxbon.itp
file, so you can mix existing applicable 'bonded types' with additional
'new' explicitly defined parameters.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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