] on behalf of Christopher
Neale [chris.ne...@alum.utoronto.ca]
Sent: 07 May 2016 06:16
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Relative binding free energy from a neutral to a
charged molecule
Maybe this:
http://scitation.aip.org/content/aip/journal/jcp/124/22/10.1063/1.2201698
th.se
on behalf of Stefania Evoli
Sent: 03 May 2016 08:33:15
To: gmx-us...@gromacs.org
Subject: [gmx-users] Relative binding free energy from a neutral to a charged
molecule
Dear Users,
I’m trying to perform relative binding free energy calculations for the
transformation from a neutral to
Dear Users,
I’m trying to perform relative binding free energy calculations for the
transformation from a neutral to a charged molecule. I know reading several
articles that this kind of transformations are affected by artifacts due to the
used effective electrostatic interaction function and a
