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 a time step of the simulatio
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 fil
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 eigenvalu
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, Romero, Raquel wrot
On 12/12/16 9:30 AM, Romero, Raquel wrote:
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
coord
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
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
