Dear People,
It has been suggested here by the specialists (I guess David Case) that for
TIP4P and TIP5P water ffs the time step for solvated biomolecules should be
decreased.
I have observed that high temperature DNA simulations are not stable at 2fs
for these two ffs, obligating me to go down to 1.5 and 1.0fs respectively.
But the question is: if all of them share the same potential form (Coulomb
+ 6-12LJ) with the only differences coming from distance parameters and
lone pair positions, what would cause such instability? I would agree if
one of them counts for fast bond and/or bend vibrations, but this is not
the case.
Any clarifications would be helpful, as I have seen that only the
specialists on the subject care about this topic, while the majority of the
papers just uses 2fs no matter the other conditions.
Thank you in advance.
--
--
Bruno Barbosa Rodrigues
PhD Student - Physics Department
Universidade Federal de Minas Gerais - UFMG
Belo Horizonte - Brazil
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Received on Mon Nov 21 2011 - 05:00:03 PST
