Hi
It is stated in the tutorial (Section 2: http://ambermd.org/tutorials/advanced/tutorial3/section2.htm) that "the production phase of the simulation should be run using the same conditions as the final phase of equilibration to prevent an abrupt jump in the potential energy due to a change in simulation conditions". Indeed, the prod.in file differs from the equil.in file in only the number of steps the coordinates are written to the mdcrd and the number of steps energy information is printed to mdout and mdinfo.
My question may seem trivial but why differentiate between the last stage of equilibration and production?
Have I missed something?
Best regards
George
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Received on Wed Aug 25 2010 - 00:00:03 PDT
