[gmx-users] Does adding artificial mass cause problems for friction studies?

James james at ryley.com
Mon Dec 10 23:03:57 CET 2018


When studying friction it can be inconvenient for a structure to have low
mass. If you push on the structure hard enough to overcome static friction,
it then accelerates so rapidly that the speeds are unrealistic.

One way to overcome this problem is to increase the structure's mass. But,
adding many atoms increases simulation time. A work-around might be to
artificially increase the masses of certain atoms. For example, tell
GROMACS that H weighs 1,000 instead of 1.

But, artificial masses raise a variety of questions about the accuracy of
the results. I can't find anything on this in the literature. Does anyone
know about this, or know of relevant studies?

James Ryley

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