Dear Mike,
It's hard to know what's going on from your input. Did you check the
thermodynamic components with g_energy (especially the pressure bond, LJ
and Coulomb energies)? This may give you a hint. Also, I would do a test
run with PME - you're anyway not following the parametrisation of
Jorgen
Dear All
I would like to perform MD simulations with benzene as a solvent and
am observing some strange behaviour when I use Lincs to constrain all
the bonds. When I run a fully flexible NPT MD of a box of 320 benzene
molecules simulation at 298K and 1bar, the density comes out at 841
g/l, not to
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