[gmx-users] Re: [gmx-users] convert an itp from gmx to olps?

nicolis@guideo.fr nicolis at guideo.fr
Tue Sep 17 12:51:03 CEST 2002

Thank you for the suggestions Erik. I reply after some time because we 
worked on other projects during this time.
Some more questions:

> That depends on how you created your itp file; if you haven't added any 
> explicit parameters (i.e. they are looked up based on the atom types) it 
> might suffice to:
> 1. Add the hydrogens


> 2. Change atom types to OPLS ones

Is there a special atom type for N in phenylamines (and phenyl C bound to N). 
The molecule is a derivative of diphenylamine.

> 3. Remove chiral-center improper dihedrals

Not a chiral molecule, so no problem.

> 4. Change proper dihedrals to type 3.
> You might also want to change planar group impropers to OPLS dihedrals 
> with a periodicity of 2, but I can't imagine that will affect things too 
> much....

Well, actually I thought just use the improper definitions in!

Thanks for the suggestions, I will post the topology when constructed,


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