[gmx-users] mdrun error during pr

[Yang Ye]

Hi,

What's settings for tc-grps, tau_t and ref_t in your mdp files?

Regards,
Yang Ye

On 1/2/2007 8:59 PM, Dhananjay wrote:
> Hello all,
>
> I have minimized the pdb file and wish to do mdrun for position 
> restrain dynamics. 
> For this when I run grompp programm, it is showing error as follows. I 
> don't understand why it is showing this error:
>
> processing coordinates...
> double-checking input for internal consistency...
> Velocities were taken from a Maxwell distribution at 300 K
> Reading position restraint coords from 2HT1_b4pr.gro
> renumbering atomtypes...
> converting bonded parameters...
> #  G96ANGLES:   9382
> #      PDIHS:   3544
> #      IDIHS:   2984
> #       LJ14:   10898
> #     POSRES:   5054
> #     CONSTR:   6472
> #     SETTLE:   25639
> Walking down the molecule graph to make shake-blocks
> initialising group options...
> processing index file...
> Analysing residue names:
> Opening library file 
> /users/soft/GromacsSingle/share/gromacs/top/aminoacids.dat
> There are: 25641      OTHER residues
> There are:   648    PROTEIN residues
> There are:     0        DNA residues
> Analysing Protein...
> Analysing Other...
> Making dummy/rest group for T-Coupling containing 10 elements
> -------------------------------------------------------
> Program grompp, VERSION 3.3
> Source code file: readir.c, line: 1131
>
> Fatal error:
> Not enough ref_t and tau_t values!
> -------------------------------------------------------
>
> "I was detained, I was restrained" (The Smiths)
>
>
>
> Please anybody tell me what is wrong here ?
> for the reference I have attached pr.mdp file
>
> Thanking you in advance......
>
>
> -- Dhananjay
> ------------------------------------------------------------------------
>
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