[gmx-users] on the ussage of SD1 integrator

James Starlight jmsstarlight at gmail.com
Wed Feb 13 07:19:46 CET 2013

Dear Gromacs users!

Commonly I'm using langevin's dynamics for  thermostat modelling in my
simulations of the membrane proteins
(sd integrator without t_coupl with tau_t=2.0)

Recently I've found that with sd1 integrator I can obtain better
performance ( up to 50% in comparison to sd integrator). Could I use
that integrator for modelling of stochastic thermostat with the same
tau_t which I've used with SD ?
Also during ussage of that thermostat I obtain notions from grommp like

NOTE 4 [file ./mdps_cuda/md_sd.mdp]:
  With constraints integrator sd1 is less accurate, consider using sd

What should I do to reduce such degree of inacuracy of SD1?

Thanks for help,


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