[gmx-users] Questions regarding the Vacuum forcefield andHistidine charges

[Steven Spronk]

Sorry if I didn't understand you correctly, but to get a
positively-charged His you need to put not just a single hydrogen but two
hydrogens on the ring--one on ND1 and one on NE2.

Steve

On Wed, 4 May 2005, Joanne Hanna wrote:

> Yes I have tried choosing both options that you can have to put a single
> hydrogen on HisA and HisB i think.
>
> Joanne Hanna
> Department of Chemistry
> University of Warwick
> Coventry
> CV4 7AL
>
> J.F.Hanna at warwick.ac.uk
> jfhanna at gmail.com
> >>> x.periole at rug.nl 05/04/05 15:48 PM >>>
> Joanne Hanna wrote:
>
> >Thanks for your reply
> >
> >Regarding th Histidine question I specified it using -inter, I have also done this without specifing the type of histidines and it still gives the same result.
> >
> >
> >
> Do you get through the dialogue where you got to choose the type of
> histidine ?
> If yes that could be a bug that you should report to the developpers ...
>
> >Also would you know how i could alter the charges in the topologies that i have built myself in order to use these ligands in my vacuum calculation.
> >
> >
> You can alway use the topology that is given by the regular force field,
> which would be the
> equivalent of modifying the topology of the vaccum FF to put back the
> charges.
>
> --
> ----------------------------------
>  Xavier Periole - Ph.D.
>
>  Dept. of Biophysical Chemistry / MD Group
>  Univ. of Groningen
>  Nijenborgh 4
>  9747 AG Groningen
>  The Netherlands
>
>  Tel: +31-503634329
>  Fax: +31-503634800
>  email: x.periole at rug.nl
>  web-page: http://md.chem.rug.nl/~periole
> ----------------------------------
>
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