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