Lipid 14 was not parameterized for implicit solvent simulations we only recommend that it be used with explicit water.
"Education: that which reveals to the wise, and conceals from the stupid, the vast limits of their knowledge."
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Professor Ian R Gould, FRSC.
Professor of Computational Chemical Biology
Department of Chemistry
Imperial College London
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MSRH
Imperial College White City Campus
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On 07/01/2020, 07:20, "Bhat Zahoor" <dr.zahoor11.gmail.com> wrote:
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Hello,
I have been trying to simulate DOPC lipid bilayer model in implicit solvent
using Lipid14 force field in Amber18 but after a few ns of production run,
the lipid bilayer starts to deform and behave more like a liposome.
I have prepared the bilayer model using Charmm-Gui web interface and then
minimized the model using Amber18. While simulating the same system in
explicit solvent and same force field for 100 ns did not show membrane
deformation. I just want to know, whether there is any error or this is
normal for a bilayer simulation in Implicit solvent.
*Zahoor Ahmad Bhat*
Research Scholar
Multidisciplinary Centre for Advanced Research and Studies
Jamia Millia Islamia
New Delhi - 110025
India
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Received on Tue Jan 07 2020 - 01:00:02 PST
