[gmx-users] Continuation = yes keyword

[Bratin Kumar Das]

Hi,
In MD simulation the initial velocity is generated by the Maxwell
distribution..Therefore in nvt equilibration we generate the velocity by
keeping gen-vel= yes. In the next equilibration step or production md step
the generated velocity is read by .cpt file. Therefore if we do
continuation = no ...along with gen-vel=no ...It may give error
message...Otherwise if we use continuation=no...Along with gen-vel=yes...It
will produce new velocity...Which won't be a continuous simulation..

On Tue 6 Aug, 2019, 4:01 AM Dawid das, <addiw7 at googlemail.com> wrote:

> Dear All,
>
> I start my MD simulation from a previous run using data in tpr and cpt
> files
> with changed mdp options for the new simulation.
> Is it really important to use "continuation = yes" for the lincs
> constraints.
> What can be wrong if I don't (I use continuation = no).
>
> Best wishes,
> Dawid Grabarek
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