[gmx-users] REMD and MARTINI force field
mrshirts at gmail.com
Mon Nov 24 16:53:36 CET 2014
Did you look at the energy distributions at each temperature? Overlap
decreases with system size; the larger the system size gets, the closer
temperatures need to be to get any overlap. If you are simulating 30K or
more MARTINI particles, those sort of ratios may not be wrong at all.
On Mon, Nov 24, 2014 at 10:11 AM, Nicolas Floquet <
nicolas.floquet at univ-montp1.fr> wrote:
> Hello, i would be interested in trying Replica exchange MD using a coarse
> grained representation of my system (MARTINI force field).
> I followed the tutorial of REMD with gromacs and all seemed to be fine ...
> However, running REMD at 300K 350K and 400K on my system in a first
> attempt, led to no exchange between replica with classical kT values
> approaching 1000 !!!!!
> Repl 1 <-> 2 dE_term = 9.440e+02 (kT)
> Repl 1 <-> 2 dE_term = 9.945e+02 (kT)
> Repl 1 <-> 2 dE_term = 9.787e+02 (kT)
> Repl 1 <-> 2 dE_term = 1.006e+03 (kT)
> Repl 1 <-> 2 dE_term = 1.034e+03 (kT)
> Repl 1 <-> 2 dE_term = 9.542e+02 (kT)
> Repl 1 <-> 2 dE_term = 9.121e+02 (kT)
> Repl 1 <-> 2 dE_term = 9.453e+02 (kT)
> Any idea to help me ??? thank you in advance .
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