[gmx-users] What are ref_t & tau_t?

[David]

On Sun, 2003-04-27 at 10:36, Rahul Banerjee wrote:
> Dear Gromacs users,
> 		I was running simulation of a protein with a ligand.
> I have created  the topology for the ligand molecule
> with the help of PRODRG server and ran energy
> minimisation step successfully. But while I am running
> grompp before the mdrun program it is giving following
> error:
> Making dummy/rest group for T-Coupling containing 54
> elements
> Fatal error: Not enough ref_t and tau_t values!
> 
> 		Can you please tell me why I am getting such  an
> error? Also what are ref_t and tau_t values?

you have implicitly defined one more t coupling group than you think,
because the groups you specify do not include the 54 atoms mentioned
above. If these groups are nevertheless OK, you can just add another
ref_t and tau_t entry (manual chapter 3)
> 
> With regards,
> Rahul Banerjee
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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