Hi,
Looks OK. The details don't matter, as you are anyway changing ensemble.
Mark
On Thu, Nov 8, 2018 at 2:39 AM Nicolas Cheron <
nicolas.cheron.bou...@gmail.com> wrote:
> Hi Mark,
>
> Thank you for your answer. I didn't know this option. From what I have
> read, eneconv is for reading
Hi Mark,
Thank you for your answer. I didn't know this option. From what I have
read, eneconv is for reading parameters for Nose-Hoover or
Parrinello-Rahman coupling. Thus, if I am doing first an NVT simulation
with the velocity-rescale thermostat or a Langevin dynamics, I don't need
the .edr
Hi,
Since you are anyway intending to change the ensemble, you can just use
nstxout, nstvout and nstenergy to write output every 10ps. That content is
equivalent to that of the checkpoint. Use trjconv and eneconv afterwards to
split those up, and use them as inputs to grompp -e -t along with the
Dear all,
I would like to run a long NVT simulation and save a checkpoint file every
10ps (in order to then run short NVE simulations from each checkpoint). Is
there a way to save a .cpt file every 10ps in an automatic way?
I can do it with other program, for example with Amber "ntwr=-5000" will
