BerndDoser
commented
1 month ago Dear Romain,
Thanks for reporting. It appears that you are using the deprecated mdp parameters of RAMD v1 (see release notes).
Please find the new mdp parameters in the README.
Best regards, Bernd
Hello,
I have tried to compile gromacs2023.4-ramd-2.1 and I have the following errors when I run a ramd_simulation I have the following error :
Command line: gmx grompp -f gromacs_ramd.mdp -c gromacs.gro -o gromacs_ramd.tpr -t state.cpt -maxwarn 2 -n index.ndx
WARNING 1 [file gromacs_ramd.mdp, line 64]: Unknown left-hand 'ramd-force' in parameter file
WARNING 2 [file gromacs_ramd.mdp, line 64]: Unknown left-hand 'ramd-r-min-dist' in parameter file
WARNING 3 [file gromacs_ramd.mdp, line 64]: Unknown left-hand 'ramd-max-dist' in parameter file
WARNING 4 [file gromacs_ramd.mdp, line 64]: Unknown left-hand 'ramd-receptor' in parameter file
WARNING 5 [file gromacs_ramd.mdp, line 64]: Unknown left-hand 'ramd-ligand' in parameter file
The error seems to come from the compilation of RAMD. Indeed, I have already compiled gromacs2023.4 without RAMD and all run fine.
My compilation command for gromacs2023.4-ramd-2.1 was the following : **cmake .. -DGMX_MPI=OFF -DCMAKE_PREFIX_PATH=/usr/local/fftwf -DREGRESSIONTEST_DOWNLOAD=OFF -DREGRESSIONTEST_PATH=../regressiontests-2023.4 -DGMX_GPU=CUDA -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-2023.4 -DGMX_CUDA_TARGET_COMPUTE="60;75;86" > cmake.log
make make check sudo make install**
Did you have any idea of what is the reason of the wrong compilation?
Best regards,
Romain