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:ta...@hegelab.org
Budapest, 1094, Hungary | http://www.hegelab.org
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
