Dear kind helpers,<div>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:</div>
<div><div><br></div><div><br></div><div>title = Yo</div><div>cpp = /usr/bin/cpp</div><div>constraints = none</div><div>integrator = md</div><div>dt = 0.001<span class="Apple-tab-span" style="white-space:pre"> </span>; ps !</div>
<div>nsteps = 480000<span class="Apple-tab-span" style="white-space:pre"> </span>; total 500 ps.</div><div>nstcomm = 1</div><div>nstxout = 50</div><div>nstvout = 100</div>
<div>nstfout = 0</div><div>nstlog = 100</div><div>nstenergy = 100</div><div>nstlist = 10</div><div>ns_type = grid</div><div>rlist = 1.0</div><div>
rcoulomb = 1.0</div><div>rvdw = 1.0</div><div>pbc = xyz</div><div>; Annealing</div><div>annealing = single periodic</div><div>annealing_time = 0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80</div>
<div>annealing_points = 17</div><div>annealing_temp = 300 330 360 390 420 450 480 510 480 450 420 390 360 330 300 300 300</div><div>; Isotropic pressure coupling is now on</div><div>Pcoupl = berendsen</div>
<div>Pcoupltype = isotropic</div><div>compressibility = 4.5e-5</div><div>ref_p = 0.0</div><div>; Generate velocites is on at 300 K.</div><div>gen_vel = yes</div><div>gen_temp = 350.0</div>
<div>gen_seed = 173529</div><div><br></div><div>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.</div>
<div>Certainly it there is some simple issue?</div><div>Will Welch</div><div><br></div></div>