Dear all,

I'm using gromacs particle insertion method (integrater = tpi) to obtain the excess chemical potential of single charged atoms.

On analyzing my results, two questions occurred to me:

1. The units for \mu_excess = -k_B T log <e^{-\beta U}>_N are given according to tpi.xvg in kJ/mol*nm^3, which is kind of an energy density and not an energy unit. So what does it mean? Is it normalized to any volume? Maybe I'm missing some important point.

2. Is there a correction implemented for systems with a total net charge not equal to zero? I'm trying to get the solubility of CO_2 in Ionic Liquid, therefore I fear, the response of the system (which has zero net charge) on inserting particles with 0.7 e and -0.35 e will be quite huge.


Best regards
Kathleen


--
Kathleen Kirchner
PhD student
Max Planck Institute for Mathematics in the Sciences
(MPI f. Mathematik in den Naturwissenschaften)
Inselstr. 22-26, D04103 Leipzig
e-mail: kirch...@mis.mpg.de
web: http://www.mis.mpg.de/scicomp/CompPhysChem/
Tel +49 341 9959 722
Fax +49 341 9959 999

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