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