Hi,<div><br></div><div>I want to use the Andersen Thermostat (not v-rescale). But I get an error when I try to use it. My mdp file is as below:</div><div><br></div><div><div>title =NPT simulation for a 2D WCA system</div>
<div>cpp =/lib/cpp</div><div><br></div><div>; RUN CONTROL PARAMETERS</div><div>integrator = md</div><div>dt = 0.0005</div><div>nsteps = 400</div><div>
<br></div><div>; OUTPUT CONTROL OPTIONS</div><div>nstxout = 50 ; No output, except for last frame (coordinates)</div><div>nstvout = 0 ; No output, except for last frame (velocities)</div>
<div>nstfout = 0 ; No output, except for last frame (forces)</div><div>nstlog = 100 ; Write every nth step to the log</div><div>nstenergy = 100 ; Write energies at every n step</div>
<div>nstxtcout = 0 ; Do not write a compressed tr</div><div><br></div><div>; NEIGHBORSEARCHING PARAMETERS</div><div>nstlist = 10</div><div>ns-type = Grid</div><div>pbc = xyz</div>
<div>rlist = 0.9</div><div><br></div><div>; OPTIONS FOR ELECTROSTATICS AND VDW</div><div>coulombtype = Cut-off</div><div>rcoulomb = 1.1225</div><div>vdw-type = Cut-off</div>
<div>rvdw = 1.1225</div><div><br></div><div>; Temperature coupling</div><div>tcoupl = Andersen</div><div>tc-grps = ARAR</div><div>tau_t = 0.1</div>
<div>ref_t = 120.2717</div><div>andersen_seed =-1</div><div><br></div><div>; Pressure coupling</div><div>pcoupl = Berendsen</div><div>pcoupltype = semiisotropic</div>
<div>tau-p = 0.20 0.20</div><div>compressibility = 1e-5 0 ;Dont know</div><div>ref-p = 50 0</div><div><br></div><div><br></div><div>;Generate velocities for startup run</div>
<div>gen_vel =yes</div><div>gen_temp =120.2717</div><div>gen_seed =-1</div><div><br></div><div><div>;Constraints</div><div>constraints = all-bonds</div><div>constraint_algorithm = LINCS</div>
<div>lincs_order = 4</div><div>lincs_iter = 1 </div><div>lincs_warnangle = 90</div><div>;unconstrained_start = no</div><div>;shake_tol = 0.0001</div><div><br></div></div>
<div><br></div><div><br></div>Any idea why this would not work?</div><div><br></div><div>Pooja</div><div><br>-- <br>Quaerendo Invenietis-Seek and you shall discover.<br>
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