Could you help me deal with GC-AdResS approach implemented in Gromacs?
Recently I learned about the GC-AdResS approach implemented in Gromacs
(https://www.researchgate.net/publication/326361115_Adaptive_resolution_molecular_dynamics_technique_Down_to_the_essential
et.al.) I downloaded and installed Gromacs 5.1.5. (I understand that
GC-AdResS is implemented in this version).
There is a folder (folder attached) for a test run on the site
(https://e-cam.readthedocs.io/en/latest/Meso-Multi-Scale-Modelling-Modules/modules/GC-AdResS/Abrupt_AdResS/readme.html).
When I tried to launch, I got the following error:
Program gmx grompp, VERSION 5.1.5
Source code file:
/........./gromacs-5.1.5/src/gromacs/gmxpreprocess/readir.c, line: 2690
Fatal error:
13824 atoms are not part of any of the T-Coupling groups
For more information and tips for troubleshooting, please check the
GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
I had a number of questions:
1) How can I solve this problem?
2) Will the smooth GC-address work by default there?
3) Does it matter that I did not register the existing Source Code
(patch file for Abrupt GC-Address) anywhere?
--
Sincerely,
Ekatherina
o...@isc-ras.ru
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