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

2016-12-15 Thread Mark Abraham
Hi, The trjconv -drop* functionality is useful here. IIRC it only does a 1D form, but you can do two stages of that. Mark On Fri, 16 Dec 2016 02:36 Romero, Raquel wrote: > Thanks a lot, I know how to do it now, so each value given in the > 2dproj.xvg corresponds to

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

2016-12-15 Thread Romero, Raquel
Thanks a lot, I know how to do it now, so each value given in the 2dproj.xvg corresponds to a time step of the simulation, right? so if I delimit the area in the FEL of which I want to know the coordinates i can extract all the frames that correspond to those eigenvalues by searching in the

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

2016-12-15 Thread Justin Lemkul
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 know that correspondence? Getting that correspondence is my only problem You (presumably) constructed a time series of

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

2016-12-15 Thread Romero, Raquel
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,