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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