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

[Joanne Hanna]

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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