gmx_MMPBSA install 参考https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/installation/ mpi4py和cupy的联合应用(anaconda环境):GPU-aware MPI + Python GPU arrays - Angry_Panda - 博客园 (cnblogs.com) 💬 Create a new environment and activate it conda create -n gmxA python=3.10 -y -q c...
MMPBSA_Error: /share/apps/gpu_gromacs/bin/gmx trjconv failed when querying md_C2.xtc Any help would be appreciated. Thanks! Terminal output [INFO ] Starting gmx_MMPBSA v1.5.0.2 [INFO ] Command-line mpirun -np 10 gmx_MMPBSA MPI -O -i mmpbsa1.in -cs md_2020.tpr -ci md.ndx -cg...