subject:"\[gmx\-users\] FEP charged molecule cuestion"

Re: [gmx-users] FEP charged molecule cuestion

2011-08-21 Thread David Mobley

This is a tough issue and there are some unresolved questions here. I recommend seeing the work of Kastenholz and Hunenberger on ion solvation in JCP a couple years ago (two companion papers) as these explain the key issues. Thanks. On Wed, Aug 17, 2011 at 3:24 AM, Marcelino Arciniega Castro

[gmx-users] FEP charged molecule cuestion

2011-08-17 Thread Marcelino Arciniega Castro

Hi there, Could someone please share some ideas about the next situation?: I am trying to estimate the relative binding affinity of two small molecules to a protein. In the setup process, ions are added in the solvent to neutralize the system. Then as everybody suggest, the ligand partial