[gmx-users] Settings of SD integrator

Apramita Chand apramita.chand at gmail.com
Mon Apr 1 13:58:31 CEST 2019

Dear Gromacs Users,
According to a paper that I am following, it suggests to do a NPT
minimization followed by mdrun.
For equilibration, it suggests the Bussi thermostat, PME, Berendsen barostat
For md, it suggests Parrinello Rahman barostat.

For these simulations, the papers suggest the SD integrator.
But mdp options for SD integrator is not defined clearly
I've included ld_seed
tried changing the tau_t
Could anyone tell me what correct mdp options are required to be changed
while using SD integrator?
I've only ever used the md(leap-frog) integrator so I need help here.

Yours sincerely,
Apramita Chand

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