[gmx-users] why TIPS3P, why not TIP3P?
jcb1 at um.es
Mon Jul 8 10:47:54 CEST 2013
In a recent benchmark by Piggot, Piñeiro and Khalid (
http://pubs.acs.org/doi/abs/10.1021/ct3003157 ), they showed that the
TIP3P flavour may affect some properties (ApL) for simulations with
CHARM36, concluding that CHARMM-TIP3P is recommended, at least for DPPC.
I've also experienced similar issues with DMPC.
El 08/07/13 09:29, Albert escribió:
> 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.
Javier CEREZO BASTIDA
Universidad de Murcia
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