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

[Yip Yew Mun]

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