On 3/23/20 12:30 PM, Daniel Burns wrote:
Hi Johannes,
Somebody please correct me if I'm wrong but I believe it is just the
thermostats that are exchanged.
There's a lot of information that is exchanged, including temperature
and pressure coupling information, coordinates, velocities, and the box.
static void exchange_state(const gmx_multisim_t* ms, int b, t_state*
state)
{
/* When t_state changes, this code should be updated. */
int ngtc, nnhpres;
ngtc = state->ngtc * state->nhchainlength;
nnhpres = state->nnhpres * state->nhchainlength;
exchange_rvecs(ms, b, state->box, DIM);
exchange_rvecs(ms, b, state->box_rel, DIM);
exchange_rvecs(ms, b, state->boxv, DIM);
exchange_reals(ms, b, &(state->veta), 1);
exchange_reals(ms, b, &(state->vol0), 1);
exchange_rvecs(ms, b, state->svir_prev, DIM);
exchange_rvecs(ms, b, state->fvir_prev, DIM);
exchange_rvecs(ms, b, state->pres_prev, DIM);
exchange_doubles(ms, b, state->nosehoover_xi.data(), ngtc);
exchange_doubles(ms, b, state->nosehoover_vxi.data(), ngtc);
exchange_doubles(ms, b, state->nhpres_xi.data(), nnhpres);
exchange_doubles(ms, b, state->nhpres_vxi.data(), nnhpres);
exchange_doubles(ms, b, state->therm_integral.data(), state->ngtc);
exchange_doubles(ms, b, &state->baros_integral, 1);
exchange_rvecs(ms, b, state->x.rvec_array(), state->natoms);
exchange_rvecs(ms, b, state->v.rvec_array(), state->natoms);
}
-Justin
A given simulation box's velocities are rescaled accordingly after the
exchange and the simulation continues with its own fluctuations in
box size
assuming it is pressure-coupled.
I don't know anything about incorporating free energy calculations with
replica exchange though.
Aloha,
Dan
On Mon, Mar 23, 2020 at 11:07 AM Johannes Hermann
<johannes.herm...@tum.de>
wrote:
Dear all,
I have slightly different Position Restrains and Box sizes over my
lambda windows in an alchemical Free Energy Calculation in NVT ensemble
(I know that my calculated Free Energy Difference will not solely
depend
on the mutation alone..)
What happens if I use replica exchange? What exactly is exchanged
within
different windows: Only the coordinates or also the current simulation
box size?
Thanks in advance!
All the best
Johannes
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