[gmx-users] position restraints

Kamil Tamiola kamilt at ibmb.uni.wroc.pl
Mon Apr 26 16:46:01 CEST 2004

Please check your input file (ATP section)  and compare it with ffgmx.rtp topology file.  It seems that You will have to change the name of Your ATP atom PG to the name listed in ffgmx.rtp. If You are not succesfull please try to reconstuct Your topology by calculationg a new one . You can do it with http://davapc1.bioch.dundee.ac.uk/programs/prodrg/prodrg.html ProdG server.

Good Luck 


----- Original Message ----- 
  From: SLN Prasad Reddy 
  To: gmx-users at gromacs.org 
  Sent: Monday, April 26, 2004 4:24 PM
  Subject: Re: Re: [gmx-users] position restraints

    Hi ,
        I am trying to run gromacs on a protein having ATP.I started simulation with a command "pdb2gmx" and it is giving following error

  Fatal error: Atom PG in residue ATP 250 not found in rtp database
              while sorting atoms                              
  Please suggest me how to overcome this. 

  Thank you

  Prasad reddy 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20040426/432c28a9/attachment.html>

More information about the gromacs.org_gmx-users mailing list