[gmx-users] Free energy calculation about ions (hope Justin A. Lemkul can give some suggestions )

2012-05-09 Thread DeChang Li
Dear all,      I want to calculate the ion solvation free energy (e.g. an ion Na+ solvated in a water box) using Bennett Acceptance Ratio (BAR) method, following the tutorial by Justin A. Lemkul. However, if I turn off the Coulombic interaction, the total charge of my system would not neutral at

Re: [gmx-users] Free energy calculation about ions (hope Justin A. Lemkul can give some suggestions )

2012-05-10 Thread Justin A. Lemkul
On 5/9/12 10:37 PM, DeChang Li wrote: Dear all, I want to calculate the ion solvation free energy (e.g. an ion Na+ solvated in a water box) using Bennett Acceptance Ratio (BAR) method, following the tutorial by Justin A. Lemkul. However, if I turn off the Coulombic interaction, the tota