On 5/5/17 10:04 AM, Hannes Loeffler wrote:
On Fri, 5 May 2017 15:09:09 +0200
Pallavi Banerjee <pallavis...@students.iiserpune.ac.in> wrote:
I intend to perform thermodynamic integration of my system, but not to
calculate the free energy. I want to gradually increase the radius of
the carbon atoms of the alkyl chains of my lipid molecules. This is
because I could see a hole forming in my lipid bilayer along the
edges of the simulation box and the water molecules pass through it.
Once the system with the bigger radius equilibrates, I would then
gradually beat down the radius to the original value.
I don't think that would solve your problem. You would be pretending
that your lipids (and thus the box size) are larger then they are but
what the bilayer really wants to do is to contract. And water is very
quick in filling the voids. So if you decrease the radii again you may
just be back where you have started because your lipids still need to
attain the desired density.
I agree. The better approach is to apply a mild restraint along z to all water
oxygen atoms and equilibrate.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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