[gmx-users] regarding tha langevin thermostat (integrator sd)

Felix Y Yang fyy001 at ucsd.edu
Thu May 11 23:45:28 CEST 2017


I am trying to use a Langevin Thermostat to only heat up a specific group
of atoms in my molecule specified by an index file, while not doing
anything to the rest of the system (grouped as another group in the index
file). Is there any way I can achieve this effect?

Can I set up temperature annealing and set ref_t for the rest of the
system as constant 300K over the run period (which is the temperature
achieved for the system prior via v-rescale thermostat), while heating up
the specific group to a higher temperature over the same time? Would this
have the same effect as not affecting the rest of my system?

Any feedback would be greatly appreciated. Thanks.

Felix Yang
Graduate Master's Student
Department of Chemistry & Biochemistry
University of California, San Diego

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