[gmx-users] Lipid forcefield to use with TIP5P/OPLSaa
darth.vasya at gmail.com
Wed Apr 23 13:22:09 CEST 2008
Thanks Chris and Mark!
2008/4/21 Chris Neale <chris.neale at utoronto.ca>:
> I use tip4p/opls/berger combination and it works well for me. I have never
> used tip5p. I suggest that you build your membrane and run one control
> simulation (sounds like you would lean toward using spc for this) and then
> one simulation with tip5p. Check order parameters and
> area per lipid while using anisotropic pressure coupling.
Surely I'll try to see for myself how bad different water models perform :)
Still, I was hoping that I could get some info beforehand (like if someone
told me that TIP5P absolutely screws up the results for Berger; such kind of
advice can really save one time).
Also, are you sure that you want to use tip5p?
I'm afraid I have to use TIP5P; I _am_ looking at temperature dependent
information, and also, I need a good description of hydration of small
molecules I mentioned. These and other considerations make more or less
every other water model I know of (including TIPxP-Ew) at least twice less
attractive than TIP5P. So if TIP5P doesn't screw up the description of the
membrane as much as any other model would the water part, I think it will
2008/4/22 Marc F. Lensink <lensink at scmbb.ulb.ac.be>:
> i'm very happily using berger/oplsaa/tip4p. mind that this means ua
> lipid tails and the rest aa, so unless you have a distinct lipid
> phase, it's probably not what you want. personally i'm not (yet)
> convinced it's a better combination than berger/gromos/spc, though.
I'm sorry, I didn't quite understand the argument about 'having a distinct
phase'. Could you please elaborate?
So, this leaves us with two votes for Berger/TIP4P and nothing at all about
CHARMM27. But it would be really nice to hear from someone who'd been using
the latter FF. (I realize that it might be smarter to ask such questions on
the CHARMM forum, but on the other hand, I'm still willing to do this in
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