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

Joanne Hanna J.F.Hanna at warwick.ac.uk
Wed May 4 16:52:52 CEST 2005

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

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 

 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

gmx-users mailing list
gmx-users at gromacs.org
Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list