[gmx-users] why TIPS3P, why not TIP3P?

Albert 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.


More information about the gromacs.org_gmx-users mailing list