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

Surya Prakash Tiwari sptiwari at gmail.com
Thu Nov 2 22:06:12 CET 2017

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.


Surya Prakash Tiwari

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