[gmx-users] Free Energy Landscape- PCA

Hi everyone, I have a number of trajectories over which I have conducted PCA using Gromacs. I have also generated a Free Energy Landscape using g_sham when the trajectory is projected along the PCs. I would like to know how I can extract the coordinates of those states of minimum energy shown

[gmx-users] Free Energy Landscape- PCA

Hi everyone, I have a number of trajectories over which I have conducted PCA using Gromacs. I have also generated a Free Energy Landscape using g_sham when the trajectory is projected along the PCs. I would like to know how I can extract the coordinates of those states of minimum energy show

Re: [gmx-users] Free Energy Landscape- PCA

Thanks a lot for your reply, Justin. That’s exactly what want but my problem is that don’t know how, I mean, how can I know that correspondence? Getting that correspondence is my only problem > On 14 Dec 2016, at 12:49, Justin Lemkul wrote: > > > > On 12/12/16 9:30 AM,

Re: [gmx-users] Free Energy Landscape- PCA

file with a awk script for example... On 15 Dec 2016, at 15:11, Justin Lemkul mailto:jalem...@vt.edu>> wrote: On 12/15/16 10:02 AM, Romero, Raquel wrote: Thanks a lot for your reply, Justin. That’s exactly what want but my problem is that don’t know how, I mean, how can I kno