[gmx-users] Question about frozen group:

[Jae Hyun Park]

Hi, all GROMACS users:

I have a simple question about frozen groups. My simulation system contains a frozen group and several non-frozen groups. Now, I'm testing the effects of mass of frozen atom on non-frozen group dynamics. I compared two simulations - In one case, the frozen atom has finite-mass while in the other, the frozen atom has zero-mass. In both cases, the averaged velocities of non-frozen groups are different. 

Could anybody explain this happening? I would deeply appreciate any comment.

Jae H. Park
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Jae Hyun Park, Ph.D.
Postdoctoral Associate
3221 Beckamn Institute
University of Illinois at Urbana-Champaign
405 North Mathews Avenue
Urbana, IL 61801
(Tel) 217-244-4353, (FAX) 217-244-4333
(E-mail) jaepark at uiuc.edu