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

[Tamas Hegedus]

Hi,

It was not gromacs 2020, but my fault and mixing up various tools 
(grompp, mdrun) from 2019 and 2020 versions.
I am sorry.

Bests,
Tamas

On 4/14/20 4:44 PM, Tamas Hegedus wrote:
> 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