On 9/23/13 5:02 AM, ABEL Stephane 175950 wrote:
Hello,
Because I want to compare the simulation results (essentially water dynamic)
with previous simulations of reverse micelles, micelles carried out with the
same water model.
The math for producing the virtual site in TIP4P is described in tip4p.itp, so
you can use that. What's more curious is that if a paper claims to use TIP4P
but the provided files use TIP3P, then either there has been a mix-up in the
files or an error in the paper. In either case, I find it odd to use TIP4P with
CHARMM, especially given the sensitivity of lipid parameters to the water model.
Without knowing the paper you're talking about, I will not criticize the
choice as it may have been justified. It's probably a good question to ask of
the corresponding author of the study you are trying to reproduce.
-Justin
--
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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