[gmx-users] Explicit silvent together with implicit solvent model
yanbochen123 at gmail.com
Sun Apr 15 22:04:27 CEST 2012
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 manual, I get this “With the
release of GROMACS version 4.5, it is possible to conduct simulations using
implicit solvent models;…….” I was wondering is there any possibility to
perform QM/MM calculation (orca/gmx) along with implicit solvent model?
Thanks in advance.
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