Re: [gmx-users] 回覆︰ Simulations with SWM4-DP water model in non PBC

Den 2018-08-13 kl. 11:49, skrev Chi Yuen Pak: Dear Prof. van der Spoel, Thanks for your reply. I tried touse the following commands (2 OpenMP threads): gmx_mpi grompp -f eq.mdp -c em.gro-p swm4-dp.top -r posre.gro -o eq.tpr mpirun -np 1 gmx_mpi mdrun -ntomp 2-deffnm eq Did you try with

[gmx-users] 回覆︰ Simulations with SWM4-DP water model in non PBC

Dear Prof. van der Spoel, Thanks for your reply. I tried touse the following commands (2 OpenMP threads):   gmx_mpi grompp -f eq.mdp -c em.gro-p swm4-dp.top -r posre.gro -o eq.tpr mpirun -np 1 gmx_mpi mdrun -ntomp 2-deffnm eq   but this gave me the following errormessage in GROMACS 2018.2: