[gmx-users] when gen_vel should be "no"
dommert at fias.uni-frankfurt.de
Wed Aug 27 13:36:37 CEST 2008
On 27.08.2008, at 11:14, sarbani chattopadhyay wrote:
> I want to know that in what situation does the initial velocity
> to the starting structure is to
> be kept at zero.
> thanks in advance
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.
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