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

Surya Prakash Tiwari sptiwari at gmail.com
Tue Nov 7 22:43:19 CET 2017

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>

> 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

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