[gmx-users] (no subject)

Xavier Periole x.periole at chem.rug.nl
Fri Aug 27 19:09:31 CEST 2004

SLN Prasad Reddy wrote:

>Hello gromacs users,
>          I am working on  a protein with ATP. When i do hydrogen bond anlysis (g-hbond), gromacs is complaining 
>No Donors or Acceptors found in group 'ATP'
>    i used PDB file of ATP containing all residues as per *.rtp file.
>Kindly suggest me a solution for my problem.
>Many thanks in advance
>prasad reddy 
You have to define the donors and acceptors atoms some where in the 
toplogy files !!!
Probably not done for ATP !! A grep on donor on all the files in the top 
should help you find out how to define those donor/acceptor


   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 chem.rug.nl
   web-page: http://md.chem.rug.nl/~periole

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