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Parameters for deuterated lipid
#35301 10/07/15 02:20 PM
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Hello,

I want to simulate a lipid bilayer where the lipids are selectively deuterated in certain positions. Of course I could just change the mass of hydrogen to deuterium but is that sufficient or do I also need to change other force field parameters such as bond energies or equilibrium distances?

Thanks for your time!

Alexander

Re: Parameters for deuterated lipid
Melbourne #35394 11/20/15 08:18 PM
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Just change the masses. And be sure to use SHAKE to constrain the "C-D" bond lengths.

alex


School of Pharmacy
University of Maryland
20 Penn Street
Baltimore, MD, 21201

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