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