[gmx-users] equilibration and production run

Neha Gupta 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
production?


Thanks,
Neha


More information about the gromacs.org_gmx-users mailing list