[gmx-users] NoPbc

[Mark Abraham]

On Thu, Jun 29, 2017 at 7:29 PM Mostafa Javaheri <javaheri.gromacs at gmail.com>
wrote:

> Dear gmx users
>
> I'm doing QM/MM simulation by using ORCA-Gromacs interface, the whole
> simulation will take only 1 ps and I need to set pbc off. For this short
> period of simulation does the pressure of the box change?


There's no box if pbc is off. What would its walls be made of? Thus, no
external pressure.


> Does the water
> vaporize after 500 steps? Any helps will be appreciated.
>

Water will start to evaporate, but probably not noticeable in that time
frame. Run a classical MD with the same setup for 1 ps on just a globule of
water to see.

Mark


> Regards
>
> M.Javaheri
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