Re: [gmx-users] Topology and mdp file for coupling vdw and coulombic interactions for running FE calculations using BAR

2012-09-17 Thread Justin Lemkul
On 9/16/12 10:45 PM, Sonia Milena Aguilera Segura wrote: Hi, I'm preparing my mdp and topology files for running free energy calculations using BAR method. I´m using Justin Lemkul's tutorial as a reference (You can find it here http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tu

[gmx-users] Topology and mdp file for coupling vdw and coulombic interactions for running FE calculations using BAR

2012-09-16 Thread Sonia Milena Aguilera Segura
Hi, I'm preparing my mdp and topology files for running free energy calculations using BAR method. I´m using Justin Lemkul's tutorial as a reference (You can find it here http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/08_advanced.html). According to this tut