[gmx-users] Explicit solvent together with implicit solvent
yanbochen123 at gmail.com
Sun Apr 15 22:10:56 CEST 2012
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 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.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users