Hi Mark,
My main aim was to do surface tension calculations, which would involve
scaling the .gro file coordinates and then recalculating the energetics
for the system. For that, I am trying to extract trajectory frames and
recalc energy difference between modified and unmodified gro files.
R
Hi,
Good initiative, but unfortunately mdrun -rerun is unfit for pretty much
anything connected with the velocities. See
https://redmine.gromacs.org/issues/1868 for the gory details.
The potential energy should be fine (unless you are introducing a
periodicity artifact in how you are using trjcon
Dear gromacs users,
I am new user and trying to learn about the software by running simple
water box simulations. I did a 15ns NVT simulation of around 80 water
molecules (after 1.5ns+1.5ns of NVT & NPT equilibration) at 300K and the
resultant data seemed reasonably accurate wrt density and av
