[gmx-users] Cut-off radius larger than the box length for Deform option?

[Surya Prakash Tiwari]

Any help will be greatly appreciated.

Surya Prakash Tiwari

On Thu, Nov 2, 2017 at 5:05 PM, Surya Prakash Tiwari <sptiwari at gmail.com>
wrote:

> Dear Gromacs users,
>
> Why simulation doesn't crash when one of the box length gets smaller than
> the 2*cut-off radius mentioned in the MDP file, while using the deform
> option of Gromacs?
>
> I assume that there is some special provision for cut-off with deform
> option. I tried looking into the source code, and found the *deform* function
> in *mdlib/update.cpp*, however, I could not understand the code.
>
> Can someone please explain me how deform option works along with the
> cut-off, which makes the simulation to not crash.
>
> Thanks.
>
>
> Surya Prakash Tiwari
>