[gmx-users] script to convert the TIP3P water model into TIP4

[Justin Lemkul]

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
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Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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