[gmx-users] calculate torsional energy of the ligand from the trajectory (fwd)

[David van der Spoel]

Date: Tue, 3 May 2005 20:12:32 +0200
From: Minami Mo <minami.mo at gmail.com>
To: David <spoel at xray.bmc.uu.se>
Subject: Re: [gmx-users] calculate torsional energy of the ligand from the
    trajectory

David, 

>Sorry, can you say explain a bit more? What I understand from you is
>to modify the topology file .top (remove the protein), run "grompp"
>and "mdrun -rerun" again.  I tried this, but after I removed the
>protein from the toplogy file and run grompp, it prompts out this
>error:

You just want to remove the dihedrals from the topology not the rest of 
the protein.

  
David.