[gmx-users] gromacs 2020, bug? high total energy

[Tamas Hegedus]

Hi,

There might be some bug(?) in gromacs 2020. I can not decide.

I just installed 2020.1 today using the same script (and libraries) what 
I have used for gromacs 2019.
After energy minimization, in the nvt equilibration run, it stops:
Fatal error:
Step 0: The total potential energy is 1.99295e+23, which is extremely high.
The LJ and electrostatic contributions to the energy are 73028.7 and 
-712615,
respectively. A very high potential energy can be caused by overlapping
interactions in bonded interactions or very large coordinate values. Usually
this is caused by a badly- or non-equilibrated initial configuration,
incorrect interactions or parameters in the topology.

I tried two different systems (two different soluble proteins, ff 
charmm-36m).

However, if I start the simulations with 2019.4, there is no problem at all.

Have a nice day,
Tamas

-- 
Tamas Hegedus, PhD
Senior Research Fellow
Department of Biophysics and Radiation Biology
Semmelweis University     | phone: (36) 1-459 1500/60233
Tuzolto utca 37-47        | mailto:tamas at hegelab.org
Budapest, 1094, Hungary   | http://www.hegelab.org