Hello,
I have not found in the documentation any information about the modification of the properties of restart files after the implementation of the useful dynamic groups, so I decided to post this as a question here, if necessary I can attach later a minimal script that reproduces this behavior.
My question is: are dynamic groups saved in restart files? (like the static groups are)
I have been using a group like this
group step dynamic surface region top every ${dt_s}
After I restart my simulation the “step” group still exists but it stopped being dynamic, i.e. it kept the atoms that were assigned to it during the writing of the restart file and then, after the restart of the simulation, it became a static group with those atoms assigned to it.
Is this behavior expected? If it is I failed to found anything about it in the documentation.
Best,
Rodrigo
Hello,
I have not found in the documentation any information about the modification
of the properties of restart files after the implementation of the useful
dynamic groups, so I decided to post this as a question here, if necessary I
can attach later a minimal script that reproduces this behavior.
My question is: are dynamic groups saved in restart files? (like the static
groups are)
I have been using a group like this
group step dynamic surface region top every ${dt_s}
After I restart my simulation the "step" group still exists but it stopped
being dynamic, i.e. it kept the atoms that were assigned to it during the
writing of the restart file and then, after the restart of the simulation,
it became a static group with those atoms assigned to it.
Is this behavior expected? If it is I failed to found anything about it in
the documentation.
the dynamic flag and related information is currently not stored in
restart files. you have to redefine the group upon restart at the
moment.