<div dir="ltr">Hi List,<div><br></div><div>I am trying to understand what that means in my md.log.</div><div><br></div><div>Enabling SPC water optimization for 216 molecules.</div><div><br></div><div>I am playing with water tutorial, and no matter I set the water (I am using tip3p.itp), I got this message.</div>
<div><br></div><div>My grompp.mdp is:</div><div><div>cpp = /usr/bin/cpp</div><div>define = -DFLEXIBLE</div><div>integrator = steep</div><div>nsteps = 500</div>
<div>constraints = none</div><div>emtol = 1000.0</div><div>emstep = 0.01</div><div>nstcomm = 1</div><div>ns_type = simple</div><div>nstlist = 0</div>
<div>rlist = 0</div><div>rcoulomb = 0</div><div>rvdw = 0</div><div>Tcoupl = no</div><div>Pcoupl = no</div><div>gen_vel = no</div>
<div>nstxout = 1</div><div>pbc = no</div><div><br></div><div>Many thanks in advance,</div><div>Alan</div><div><br></div>-- <br>Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate<br>
Department of Biochemistry, University of Cambridge.<br>80 Tennis Court Road, Cambridge CB2 1GA, UK.<br>>><a href="http://www.bio.cam.ac.uk/~awd28">http://www.bio.cam.ac.uk/~awd28</a><<<br>
</div></div>