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E-CAM / E-CAM-Library

Mirror of https://gitlab.e-cam2020.eu/e-cam/E-CAM-Library
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Fatal error #1

Open almeida85 opened 4 years ago

almeida85 commented 4 years ago

Hello,

I am interested to use AdresS in Gromacs, and this module is very helpful. I want to compare the regular smooth AdresS with the abrupt AdresS. Do these steps work also with the unpatched Gromacs? In that case, when I run grompp previous the run I get this error:

Program gmx grompp, VERSION 5.1.5
Source code file: /mnt/d/Softwares/Gromacs/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

Why does Gromacs asks for T-Coupling if it is a Langevin dynamics?

Thanks in advance for the help.

Best regards

ocaisa commented 4 years ago

Hi @almeida85 , the postdoc who was working on this is now working somewhere else but I've sent your question to someone else in that group. Hopefully they will come back to me with some tips soon.

From what I do know (and this is not my field), you cannot use abrupt AdResS without the patch since the patch implements the algorithm.

almeida85 commented 4 years ago

Hi @ocaisa , Thank you very much for your reply.

Best.

almeida85 commented 4 years ago

Hi @almeida85 , the postdoc who was working on this is now working somewhere else but I've sent your question to someone else in that group. Hopefully they will come back to me with some tips soon.

From what I do know (and this is not my field), you cannot use abrupt AdResS without the patch since the patch implements the algorithm.

Hi @ocaisa , Just one question. The patch should be applied in the source code and then compile GROMACS or should it be applied in the already compiled/installed GROMACS?

Best and thanks

ocaisa commented 4 years ago

You need to apply the patch first and then compile