[gmx-users] Nose-Hoover + Parrinello Rahman reduces density of liquid phase as compared to Berendsen thermostat + barostat

[Mark Abraham]

We can't tell without more information - at least your GROMACS version,
.mdp settings and the length of time over which you collected
post-equilibration data.

Mark


On Thu, Aug 7, 2014 at 9:50 PM, Yip Yew Mun <yipy0005 at gmail.com> wrote:

> Hi, I ran a simulation of 1-octanol in liquid phase and I discovered that
> when i ran production simulations with Nose-Hoover thermostat + Parrinello
> Rahman barostat, the density deviates by about 34 kg/m^3 from the
> experimental value, which using the Berendsen thermostat + barostat, the
> density is well-maintained. I’m using the opals forcefield. Therefore, I
> wish to ask if this is normal, and if it is not, what can I do to rectify
> it?
>
> Thanks.
>
> Yip Yew Mun (Mr) | PhD Research Scholar | Division of Chemistry &
> Biological Chemistry
> School of Physical & Mathematical Sciences | Nanyang Technological
> University | Singapore 639798
> Tel: (+65) 97967803 | Email: yipy0010 at e.ntu.edu.sg | GMT+8h
>
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