[gmx-users] GROMACS version issue

[Justin Lemkul]

On 4/10/20 11:04 AM, Yasaman KARAMI wrote:
> Dear GROMACS developers,
>
>
> I am performing classical MD simulations of a membrane protein system, using GROMACS 2018.6 version. I have just noticed that after few nano seconds, the box dimensions are changing. Meaning that the system shrinks along the z-axis, for example dimensions are changing from 98.4 x 98.4 x 299.1 (A^3) to 116.8 x 116.8 x 212.9 (A^3).
>
> After trying so many possibilities, I've realised it is a version specific problem. Trying GROMACS 2019.4 the problem is totally solved.
>
> I was wondering if you could explain the reason.
>

If you're using the CHARMM force field, this was an issue related to 
incorrect treatment of CMAP terms when the protein crossed a periodic 
boundary. The issue was recently solved so you should use the newer 
GROMACS version.

-Justin

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Justin A. Lemkul, Ph.D.
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