[gmx-users] why TIPS3P, why not TIP3P?
mailmd2011 at gmail.com
Mon Jul 8 09:29:59 CEST 2013
I noticed that the CHARMM36 FF recommend CHARMM TIP 3-point with LJ on
H's model for lipids when we run pb2gmx each time. I am just wondering,
why it is recommend for lipids? Is there any special superior reason to
do so? As far as I google both Gromacs maillist and CHARMM forum, most
people conclude that there is no big differences between CHARMM TIP3
model and original TIP3P model. Here is what I found:
Actually, in one of the recent De.Shaw CELL paper
they also introduced normal TIP3P water model+ CHARMM36 FF for their
system. In this work, they performed 100+ us long time scaled MD
simulation for a extremely large membrane protein.
could anybody comment on this issue?
THX a lot.
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