1 WARNING 1 [file grompp.mdp]:
2 The switching range should be 5% or less (currently 22.22% using a
3 switching range of 0.700000-0.900000) for accurate electrostatic
4 energies, energy conservation will be good regardless, since ewald_rtol =
7 WARNING 2 [file topol.top, line 103]:
8 The bond in molecule-type SOL between atoms 1 OW and 2 HW1 has an
9 estimated oscillational period of 8.6e-03 ps, which is less than 5 times
10 the time step of 2.0e-03 ps.
11 Maybe you asked for fexible water.
13 WARNING 3 [file grompp.mdp]:
14 Can not exclude the lattice Coulomb energy between energy groups
16 WARNING 4 [file grompp.mdp]:
17 The sum of the two largest charge group radii (0.272388) is larger than
18 rlist (0.990000) - rvdw (0.900000).
19 With exact cut-offs, better performance can be obtained with
20 cutoff-scheme = Verlet, because it does not use charge groups at all.
22 WARNING 5 [file grompp.mdp]:
23 The sum of the two largest charge group radii (0.272388) is larger than
24 rlist (0.990000) - rcoulomb (0.900000).
25 With exact cut-offs, better performance can be obtained with
26 cutoff-scheme = Verlet, because it does not use charge groups at all.