[gmx-users] widom TPI insertion

deepak bapat dubapat at gmail.com
Sun Dec 31 11:56:53 CET 2017

Dear Gromacs Users

I have carried out TPI inserion of small LJ particle in SPC/E water.
NPT ensemble was used. 1 bar, 300 K.
3 nm box was used for simulation without test particle.
LJ parameters of the TPI particle were 9e-02 and 6.51e-02.
Successful insertion probability is around 18%.

tpi.xvg file reports 7 datasets.
The first data set is -kT log(<Vexp(-bU)>/<V>).
avg value of this series is around 1.15 kJ/mol.nm3 +/- 3e-4. (obtained from
block averaging)
How should I convert this value to excess chemical potential in kJ/mol
units considering volume effects?

Deepak U. Bapat

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