Hi all,<br>I'm trying to analyze a series of umbrella sampling windows, but I get the following error:<br><br>Program g_wham, VERSION 4.0.7<br>Source code file: gmx_wham.c, line: 1397<br><br>Fatal error:<br>Found 1 pull groups in onePREP0.tpr,<br>
but 1 data columns in onePREP0.xvg (expected 6)<br><br>my .mdp file is:<br><br>title = 1ns prep run, 0.0 A distance<br>; Run parameters<br>integrator = md ; leap-frog integrator<br>nsteps = 500000 ; 2 * 500000 = 1ns<br>
dt = 0.002 ; 2 fs<br>; Output control<br>nstxout = 1000 ; save coordinates every 2 ps<br>nstvout = 1000 ; save velocities every 2 ps<br>nstenergy = 1000 ; save energies every 2 ps<br>
nstlog = 1000 ; update log file every 2 ps<br>; Bond parameters<br>continuation = yes ; Restarting after NPT <br>constraint_algorithm = lincs ; holonomic constraints <br>constraints = all-bonds ; all bonds (even heavy atom-H bonds) constrained<br>
lincs_iter = 1 ; accuracy of LINCS<br>lincs_order = 4 ; also related to accuracy<br>; Neighborsearching<br>ns_type = grid ; search neighboring grid cels<br>nstlist = 5 ; 10 fs<br>
rlist = 1.2 ; short-range neighborlist cutoff (in nm)<br>rcoulomb = 1.2 ; short-range electrostatic cutoff (in nm)<br>rvdw = 1.2 ; short-range van der Waals cutoff (in nm)<br>; Electrostatics<br>
coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics<br>pme_order = 4 ; cubic interpolation<br>fourierspacing = 0.16 ; grid spacing for FFT<br>; Temperature coupling is on<br>
tcoupl = V-rescale ; modified Berendsen thermostat<br>tc-grps = Protein Non-Protein ; two coupling groups - more accurate<br>tau_t = 0.1 0.1 ; time constant, in ps<br>ref_t = 300 300 ; reference temperature, one for each group, in K<br>
; Pressure coupling is on<br>pcoupl = Parrinello-Rahman ; Pressure coupling on in NPT<br>pcoupltype = isotropic ; uniform scaling of box vectors<br>tau_p = 2.0 ; time constant, in ps<br>ref_p = 1.0 ; reference pressure, in bar<br>
compressibility = 4.5e-5 ; isothermal compressibility of water, bar^-1<br>; Periodic boundary conditions<br>pbc = xyz ; 3-D PBC<br>; Dispersion correction<br>DispCorr = EnerPres ; account for cut-off vdW scheme<br>
; Velocity generation<br>gen_vel = yes ; Velocity generation is on <br>; COM Pulling<br>pull = umbrella<br>pull_geometry = distance<br>pull_dim = Y Y Y; or N N N<br>pull_start = yes<br>pull_nstxout = 1000<br>
pull_nstfout = 1000<br>pull_ngroups = 1<br>pull_group0 = COM<br>pull_weights0 = <br>pull_pbcatom0 = 0<br>pull_group1 = MYR-C<br>pull_weights1 = <br>pull_init1 = 0.00<br>pull_k1 = 5000<br><br>
Where could this error be coming from? <br><br>Thanks,<br>Gard<br>