Problem about momentum correction

Date: Fri Mar 30 2007 - 12:11:59 CDT

  I saw a parameter in NAMD user guide as "zeroMomentum" which can be used to prevent center of mass drift in later part of simulation if one is implementing Particle Mesh Ewald. I am stuck in a problem where I am carrying out an NVE run with spherical boundaries and I observe substantial center of mass drift of protein in ~2ns run. Can someone help/guide me to present this or some parameter to set in config file which can prevent C.O.M motion in later part of simulation. Using "COMmotion no" does not help because it is only efficient to prevent initial center of mass motion.

Thanks in advance. Any help would do great.

Harish Vashisth (Ph.D Candidate)
CAT-361,Chemical & Biological Engg.
Drexel University, Philadelphia, PA
office: 215-895-5823

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