On 27.08.2008, at 11:14, sarbani chattopadhyay wrote:
hi,I want to know that in what situation does the initial velocity to the starting structure is tobe kept at zero. thanks in advance sarbani
Hello,I think generating no initial vel. prevents introducing an artificial current into the system. This does not matter if you are only dealing with uncharged molecules( because the current always be zero). However if you simulate a system full of charged molecules, this affects the analysis of the data. For example calculation of the dielectric constant of a system with charged molecules can only be done by straightforward averaging if the current at the beginning of the simulation is zero, otherwise this approach fails.
Best Regards Flo
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