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Hi list,<BR>
I have solvated my protein in TIP5P box that's provided by 3.3.3. However, when I try to run an energy minimization using cg (at the grompp stage), I get:<BR>
ERROR: can not do Conjugate Gradients with constraints (218328)<BR>
<BR>
I don't have any problem using the same em.mdp file on TIP4P, so I figured it has something to do with TIP5P. Steep descent works, but it bugs me that cg wouldn't work. As far as I can tell, there's no constraints in my em.mdp file and my *.top (*.itp files too). Has anybody else encounter the same problem? Thank you in advance.<BR>
<BR>
em.mdp:<BR>
cpp = /lib/cpp<BR>define = -DFLEXIBLE<BR>constraints = none<BR>unconstrained_start = yes<BR>integrator = cg<BR>dt = 0.002<BR>nsteps = 1000<BR>nstlist = 10<BR>ns_type = grid<BR>rlist = 1.0<BR>rcoulomb = 1.0<BR>rvdw = 1.0<BR>;<BR>; Energy minimizing stuff<BR>;<BR>emtol = 100.0<BR>emstep = 0.01<BR><BR>
-Rob<BR><br /><hr /> <a href='' target='_new'></a></body>
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