[gmx-users] Obtaining Positive Energy Values for Both Potential and Total Energies

[Yip Yew Mun]

Hi, I have recently downloaded the octanol solvent topology from GROMACS (http://www.gromacs.org/index.php?title=Download_%26_Installation/User_contributions/Molecule_topologies) and I was equilibrating it at NPT, and I observed that the Potential and Total Energies are positive to 10^4 values. I checked the density and it seems fine. There are no warning or abrupt ceasing of the equilibration run due to system blow-up. Therefore, I wish to ask if it’s normal to observe such trends for those energy values?

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