[gmx-users] dipole momentum calculation in Gromacs/CPMD

[Berk Hess]

Hi,

No dipole moments are transfered from CPMD to Gromacs.

Berk.



> Date: Sat, 17 May 2008 12:44:43 +0200
> From: yayan at chemie.fu-berlin.de
> To: gmx-users at gromacs.org
> Subject: [gmx-users] dipole momentum calculation in Gromacs/CPMD
> 
> 
> Dear all,
> 
> Would some one please explain how the dipole momentum is calculated
> in the GMX interface? For the quantum part, is the calculation the
> same as that in CPMD, i.e., based on Wannier function if used?
> 
> Thank you so much for your consideration.
> 
> Best regards,
> Yun-an Yan
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