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
pr.mdp
Description: Binary data
_______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
