[gmx-users] "Angular" Vs. "Linear" in NVE simulation

[Xiaobing Feng]

Dear everyone,

    When I run a NVE simulation with "Angular" the
total energy decreased very rapidly, though the
system is equilibrated with NPT. Once "Angular" was
replaced by "Linear" the total energy is well 
conserved.

   "Angular" removes the drifts of both center-of-mass
and angular, so, it seems better to use "Angular".

   Could anybody give me an explanation why "Angular"
is bad in NVE? 

    Many thanks in advance

      Xiaobing


	

	
		
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