Hi There, I would like to compare my ensemble of (unrestrained) MD structures against experimental NOE distances. For that, I have added the distance_restraints block to my *.top file such as:
[distance_restraints] ;ai aj type index type’ low up1 up2 fac 33 31 1 0 1 0.0 3.000 1.2 0.4 35 31 1 1 1 0.0 2.500 0.7 0.3 I have also added the disre options below to the *.mdp file used to generate a new tpr for the NOE analysis disre = Simple disre-weighting = Equal disre-mixed = no disre-fc = 1000 disre-tau = 0 nstdisreout = 1 When I run g_disre -s proton.tpr -f trj.pdb, it reads the tpr file and gives a bus error ... I am copying the entire mdp file in case someone can point me out what is wrong with it. I would appreciate any suggestions on what maybe wrong here, Cheers, Thereza integrator = md dt = 0.002 nsteps = 25000000 nstxout = 500 nstvout = 500 nstlog = 500 nstenergy = 500 nstxtcout = 500 comm-mode = Linear nstcomm = 5 comm-grps = SYSTEM xtc_grps = SYSTEM energygrps = SYSTEM nstlist = 5 rlist = 1.4 coulombtype = generalized-reaction-field epsilon_rf = 66.0 ns_type = grid rcoulomb = 1.4 rvdw = 1.4 pbc = xyz tcoupl = berendsen tc-grps = SYSTEM tau_t = 0.2 ref_t = 300 Pcoupl = berendsen Pcoupltype = semi-isotropic tau_p = 0.4 0.4 compressibility = 4.5e-5 4.5e-5 ref_p = 1.0 1.0 gen_vel = yes gen_temp = 10 gen_seed = 178296 constraints = h-bonds disre = simple disre-weighting = equal disre-mixed = no disre-fc = 1000 disre-tau = 0 nstdisreout = 1 -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! 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/Support/Mailing_Lists
