[gmx-users] mdrun error during pr

Dhananjay dhananjay.c.joshi at gmail.com
Tue Jan 2 13:59:32 CET 2007

Hello all,

I have minimized the pdb file and wish to do mdrun for position restrain
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
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20070102/a952b52c/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pr.mdp
Type: application/octet-stream
Size: 1288 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20070102/a952b52c/attachment.obj>

More information about the gromacs.org_gmx-users mailing list