[gmx-users] error for runing second simulation using the topology file

Mark Abraham Mark.Abraham at anu.edu.au
Thu Apr 10 07:09:08 CEST 2008

s lal badshah wrote:
> Dear Experts,
> Hi ! I am simulating a protein of about 185 residues.I did MD production 
> of it of 500,000 nsteps at temperature of 310k. Now I want to simulate 
> it at 283k I used the same topology and gro file already used for the 
> first mentioned temp.But when I used these and give the command
> *grompp -f md283.mdp -p topol.top -c myrestart.gro -o md283.tpr*
> The following error is given
> *Fatal Error: Atom 1 in multiple T-coupling groups ( 1 and 2 )*
> ** 
> While it is also written above that
> *topol.top: 26779:22: Warning: no newline at the end of file*
> *Processing topology*
> Please guide me.

How about looking at where you define your T-coupling groups and seeing 
why grompp thinks this atom is doing this? And checking out what it is 
about your .top file that is causing this warning? You may like to check 
out the wiki page on the "Include File Mechanism"


More information about the gromacs.org_gmx-users mailing list