[gmx-users] Magnetic effects in a classical force field

[Christian Blau]

Dear Yogesh,


This question strays indeed a bit from the forum topic though being valid. In short - the effect is too small to be 
considered.

The interaction terms in a force field are usually developed as approximations to the the non-relativistic coulomb 
molecular Hamiltonian operator. In this operator, the magnetic field is neglected as giving too little of a 
contribution. This means that also related quantum effects like spin-orbit coupling are not taken into account. These 
effects are vanish in relation to all other approximations during molecular dynamics simulations.


Best,

Christian

On 11/26/19 9:37 AM, atb files wrote:
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>              Hello experts,The question may be little bit off the forum guidelines. But still I wanted to ask, since I cannot find more experts at one place other than this forum. The force on the moving charge is given as:F = q(E+v * B)Where q is the charge, v is velocity of charged particle, and B is magnetic field due to motion of charges around a given charge. I hope I am not wrong in any of these definitions. Since in MD simulation charges are moving with certain velocity, why we do not consider magnetic effects in the potential energy function (or so called force field) ?Thank you for your answers in advance. - YogeshSent using Zoho Mail
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