[gmx-users] (no subject)

[Xavier Periole]

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 
directory
should help you find out how to define those donor/acceptor
XAvier

-- 
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   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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