Dear AMBER users,
I am trying to set up replica exchange on AMBER. Using explicit solvent
(ff14SB + TIP3P water) and 16 geometrically spaced replicas I get a good
range of accept ratios (from 5 to 16 %) and 10-20 round trips/replica, but
weird histograms (see attachment) which don't look like gaussians. The
simulation is run for 40ns/replica on 2 GPUs with pmemd.cuda.MPI on Amber
19. After heating at 300K, the equilibration was performed first NPT at 300K
1atm, then NVT at 300K. I get a similar plot with implicit solvent and less
replicas. Could you help me in spotting the problem?
Many thanks
Diego
TREMD
&cntrl
imin = 0,
irest = 0,
ntx = 1,
ntt = 3,
gamma_ln = 1.0,
temp0 = TEMPERATURE,
cut = 9.0,
ntc = 2,
ntf = 2,
nstlim = 10,
dt = 0.002,
ig = RANDOMNUM,
numexchg = 2000000,
iwrap = 1,
ntpr = 5000,
ntwr = 5000,
/
&wt TYPE='END'
/
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Received on Wed Aug 05 2020 - 06:00:04 PDT
