On 1/10/18 9:59 AM, ZHANG Cheng wrote:
Hi Mark,
Thank you very much.
) For the link you provide, I think I could not manipulate most of the computer
resources, as I submit my jobs to our cluster, and the jobs are distributed to
different available cores randomly.
) For "random seed" of ve
Hi Mark,
Thank you very much.
) For the link you provide, I think I could not manipulate most of the computer
resources, as I submit my jobs to our cluster, and the jobs are distributed to
different available cores randomly.
) For "random seed" of velocity, I found here and I enabled this opt
Hi,
See http://www.gromacs.org/Documentation/Terminology/Reproducibility. Some
people think they want reproducibility of a trajectory, which is generally
not needed, and not consistent with highly efficient sampling (particularly
with GPUs involved).
But what you actually want is not reproducibil
Dear Gromacs,
I can think of different ways of running repeats, after reading Justin's
lysozyme tutorial.
The 1st way: all starting from the same em.tpr after energy minimization (EM)
and use em.tpr individually for subsequent steps (NVT, NPT and production MD):
) repeat 1: same em.tpr ?? NVT ?
