[gmx-users] Implicit Solvent and Box Size

[Justin Lemkul]

On 10/7/19 11:12 AM, zhangzhuo10 at hotmail.com wrote:
> Dear Paul,
>
> Thanks for your advice. Since my system is acidic, I thought implicit solvent would get better approximation as I read from the GROMACS website. So there was no idea about my problem?

Implicit solvent is used without PBC and no pressure coupling. If you 
apply a barostat, the system compresses because there is no internal 
pressure to counteract the barostat.

-Justin

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Justin A. Lemkul, Ph.D.
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