[gmx-users] Explicit silvent together with implicit solvent model

Dear Gromacs developer: · I would like to simulate a reaction with 50 explicit water molecules with QM/MM (orca/gmx), and then add a implicit solvent model around this cluster (reaction center + 50 waters). But when I search the gromacs mailing list and gromacs manu

[gmx-users] Explicit solvent together with implicit solvent

Dear gromacs developers: I would like to simulate a reaction with 50 explicit water molecules with QM/MM (orca/gmx), and then add a implicit solvent model around this cluster (reaction center + 50 waters). But when I search the gromacs mailing list and gromacs manual, I get this “With the rele

[gmx-users] Explicit solvent together with implicit solvent

Dear gromacs developers: I would like to simulate a reaction with 50 explicit water molecules with QM/MM (orca/gmx), and then add a implicit solvent model around this cluster (reaction center + 50 waters). But when I search the gromacs mailing list and gromacs manual, I get this “With the release

[gmx-users] gromacs/orca--qmmm

Dear Gromacs developers: I'm trying to run a QM-MM single point energy calculation on a structure (a small molecule with 50 water molecules with no pbc, no cutoff). I use orca for QM part amd gromacs for MM part. But when I run mdrun -nt 1 -s sp.tpr -c sp.gro -g sp.log, the ORCA run quickly and ter

[gmx-users] qm/mm(orca/gromacs)

Dear Gromacs developers: I'm trying to run a QM-MM single point energy calculation on a structure (a small molecule with 50 water molecules with no pbc, no cutoff). I use orca for QM part amd gromacs for MM part. But when I run mdrun -nt 1 -s sp.tpr -c sp.gro -g sp.log, the ORCA run quickly and te