<html><head></head><body><div style="font-family: Verdana;font-size: 12.0px;"><div>Dear all,
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<div>I have some questions regarding the parametrisation of the non bonded interactions when performing coarse grained simulations.</div>
<div>I would like to use the iterative Boltzmann inversion (IBI) to identify the right non bonded interaction potentials.</div>
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<div>Is it necessary to calculate the radial distribution function (RDF) from a simulation in NVT ensemble before using the IBI?</div>
<div>Untill now I found no research group which uses an other ensemple (NPT for example)</div>
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<div>Furthermore several papers modeled the non bonded interactions for polymer chains using monomer systems.</div>
<div>I would imagine that the monomer systems are not able to produce the rigth non bonded potentials for the systems containing monomer chains.</div>
<div>Why is this simplification permitted?</div>
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<div>When I use the same system, that I would like to parametrize using the coarse grained model, the minimas are to deep so that motion of the</div>
<div>chains in the next iteration is prevented.</div>
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<div>I would be glad to learn from your experience.</div>
<div>Thank you in advance.</div>
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<div>Yours,</div>
<div>Liz</div>
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