[gmx-users] equilibration and production run
nehaphysics17 at gmail.com
Fri Mar 31 14:33:50 CEST 2017
Hi gromacs users,
I intend to do the following steps for protein ligand simulations (for
linear interaction energy)
(1) Energy minimization
(2) NVT equilibration (with restraints on protein and ligand)
(3) NPT equilibration (with restraints on protein and ligand)
(4) NPT production
During NVT and NPT equilibration run can we use brendsen method in pcoupl
and Parrinello -Rahman in production run?
Will it yield correct results?
Or should we use the same kind of pcoupl through equilibration and
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