Dear kind helpers, I am using GROMACS 4.0.5. I cannot find an answer to my exact problem in the archives. I am getting the error message "not enough annealing values 2 for 1 group" but I do not have 2 values specified for annealing--not for any of the variables. I tried reading the source code in the file specified in the error message, but I don't know what all the variables are. I can't figure out where it thinks I have 2 values specified. My annealing section follows what is given in the manual. I am using a simple mdp file adapted from the the tutorial files which is as follows:
title = Yo cpp = /usr/bin/cpp constraints = none integrator = md dt = 0.001 ; ps ! nsteps = 480000 ; total 500 ps. nstcomm = 1 nstxout = 50 nstvout = 100 nstfout = 0 nstlog = 100 nstenergy = 100 nstlist = 10 ns_type = grid rlist = 1.0 rcoulomb = 1.0 rvdw = 1.0 pbc = xyz ; Annealing annealing = single periodic annealing_time = 0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 annealing_points = 17 annealing_temp = 300 330 360 390 420 450 480 510 480 450 420 390 360 330 300 300 300 ; Isotropic pressure coupling is now on Pcoupl = berendsen Pcoupltype = isotropic compressibility = 4.5e-5 ref_p = 0.0 ; Generate velocites is on at 300 K. gen_vel = yes gen_temp = 350.0 gen_seed = 173529 I've tried turning on Tcoupl and specifying the system as a group, which requires a reference temperature and a time constant. I don't think annealing and coupling to a bath makes sense, but when I do it I just get the same error. Certainly it there is some simple issue? Will Welch
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