GROMACS version: 2021.5 GROMACS modification: No I am trying to install gromacs 2021.5 using GPU CUDA version 12. However, I am getting the following error: nvcc fatal : Unsupported gpu architecture ‘compute_35’ CMake Error at libgromacs_generated_gpuhaloexchange_impl.cu.o.Release.cmake:220 (message): Error generating /home/sdsos/gromacs-2021.5/build/src/gromacs/CMakeFiles/…

GROMACS version: version 2020.1-Ubuntu-2020.1-1 GROMACS modification: No Hello Everyone, I’m trying to do energy minimisation for my system which contains a protein (441 residues), 25 Cu2+ ions, 52 Cl- ions and 10 molecules (phenylindane). solvent is water. I’m getting the error of, Energy minimization has stopped, but the forces have not converged to the requested precision …

GROMACS version:2021.6 GROMACS modification: No Here post your question Hi all, I’m attempting to run non-eq switching transitions from long equilibrated end states, in order to calculate the free energy difference between lig A and lig B in both complex and solvent. For this Non-EQ switching I’m following the protocol described by Gapsys et al (DOI: 10.1039/C9SC03754C) In ord…

GROMACS version:2022 GROMACS modification: Yes/No Here post your question Hi, I was running some simulations at Karolina CPU using gromacs 2022, then, I wanted to extend them locally (with the same gromacs version) and got this error (using the -noappend flag works): Executable: /opt/tcbsys/gromacs/2022.3/gmx/AVX2_256/bin/gmx Data prefix: /opt/tcbsys/gromacs/2022.3/gmx/AVX2…

GROMACS version: 2020.4 GROMACS modification: Yes Here post your question : I have a protein with 5 domains and a dsDNA . I want to calculate the angles and distances between centers of masses of the domains and DNA. Do I make indexes of all the domains from the output files of the simulation and then use gmx distance ? or this will be easier with MD analysis? A workflow would b…