GROMACS version: gromacs 2018.1
GROMACS modification: No
Hii, everyone! I have installed gromacs in ubuntu 18.04LTS using the command sudo apt install gromacs and performed the commands for protein in water succesfully.
Next while performing protein ligand complex md run, at the last step it is showing please consider rebuilding GMX_MDRUN _RDTSCP =ON, and it is stuck in the terminal at that.
While checking the cmake command as dgmx_build_MDRUN=on, it is saying cmakelists not exist, but how to add that list.
Here by I am attaching my gromacs version details IMG-20210318-WA0009|250x500](upload://x2d4GvH20V0RENkl5MEFpDWo10I.jpeg)
Please give me any suggestions how to rectify this problem
Don’t rely on package managers to install software. Install from source so you get software that is correctly configured for your hardware. Remove the Ubuntu version before doing a proper installation.
Thank you very much for your suggestion. I will try and let you know.
Hii, everyone. As suggested my Dr. Lemkul, I have uninstalled ubuntu18. 04LTS from my system and reinstalled it. Then while downloading gromacs from the source using wget http:// … command, it is showing operation not permitted. And also I have tried to download gromacs from the source and unzip using winRAR, dn performing cmake… -DGMX_BUILD_OWN_FFTW=ON, it is showing error in cmake folder.
I am not able to understand what is the problem.
Please suggest me something.
It’s impossible to provide any useful advice without knowing your exact CMake command and the exact error message you received.