AMBER Archive (2007)

Subject: AMBER: momentum and periodic boundary condition

From: Wei Chen (cwbluesky_at_gmail.com)
Date: Wed Feb 28 2007 - 19:59:49 CST

Hi, Amber users,

I am concerned about removing of linear and angular momentum of center of
mass because I was warned to avoid flying ice cube effects. However, I found
on the list that some people mentioned the angular momentum can not be
removed with periodic boundary condition. I am wondering why? And I am using
langevin dynamics thermostat. Some people said that it is not correct to
remove the linear momentum of COM with langevin dynamics thermostat. Anybody
knows the reason? How big is the effect to remove the linear momentum
frequently with langevin dynamics thermostat?

Thank you!

Wei Chen

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