[gmx-users] why TIPS3P, why not TIP3P?
mark.j.abraham at gmail.com
Mon Jul 8 09:42:05 CEST 2013
CHARMM36 is a user contribution, so you should be sure to contact its
author for the reason / a fix. Personally, I agree with the consensus that
LJ on H is not necessary.
On Jul 8, 2013 9:30 AM, "Albert" <mailmd2011 at gmail.com> wrote:
> 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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