[gmx-users] position restraints
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.
----- 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
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.
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