[gmx-users] Problems with DNA simulation

Gunnar Widtfeldt Reginsson reginsson at gmail.com
Sat Sep 19 23:28:58 CEST 2009

Hi. I am new to Gromacs and I am  following the tutorial on
I have managed to get the DNA into a water box. When I run genbox  I use the
ffamber_tip4p.gro water model.
When I then run:
grompp -f neutralize.mdp -c solved.pdb -p topol I get this fatal error:
where neutralize.mdp is from the website above.

Program grompp, VERSION 4.0.5
Source code file: readir.c, line: 1463

Fatal error:
Invalid T coupling input: 0 groups, 2 ref_t values and 2 tau_t values

I have been searching for an explanation to this error but haven't found
anything. Can somone please help.
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