Thanks!
On Fri, Aug 20, 2010 at 11:18 AM, Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> the listed fraction is for that T exchanging to higher T. For code
> convenience, the temperatures are arranged in a circle and the highest
> tries
> to exchange with the lowest, which rarely works. So, your results are
> completely expected and reasonable.
>
>
> On Fri, Aug 20, 2010 at 1:14 PM, Lekpa Duukori <duukori.gmail.com> wrote:
>
> > Hi Everyone,
> >
> > I am doing replica exchange simulation in explicit water using 48
> replicas.
> > I find however that in the rem.log file that a particular replica (the
> > highest temperature replica) seems to have a zero exchange probability a
> > lot
> > of the time (see below) although others have good exchange probabilities.
> > Is
> > this normal or something is going wrong here.
> >
> > Attached also is a 'trajectory' of this temperature travels over the
> > replicas.
> >
> > Thanks.
> >
> > Lekpa.
> >
> > # exchange 4000
> > 1 -1.00 389.89 -29324.60 386.10 386.10 0.25 -1
> > 2 -1.00 321.06 -31398.08 324.80 324.80 0.23 -1
> > 3 -1.00 374.76 -29525.26 375.90 375.90 0.23 -1
> > 4 -1.00 317.07 -31854.85 316.30 316.30 0.18 -1
> > 5 -1.00 362.01 -30231.16 361.20 361.20 0.23 -1
> > 6 -1.00 341.59 -30904.72 342.60 342.60 0.22 -1
> > 7 1.01 334.37 -31067.85 329.20 333.60 0.20 -1
> > 8 -1.00 292.97 -32475.01 296.00 296.00 0.16 -1
> > 9 -1.00 304.37 -32065.44 308.00 308.00 0.19 -1
> > 10 -1.00 322.95 -31749.91 320.50 320.50 0.19 -1
> > 11 0.99 336.35 -31162.51 333.60 329.20 0.23 -1
> > 12 -1.00 417.76 -28247.22 423.70 423.70 0.26 -1
> > 13 -1.00 314.82 -32003.43 312.10 312.10 0.19 -1
> > 14 0.99 441.60 -28060.50 435.10 429.30 0.29 -1
> > 15 -1.00 337.44 -30974.09 338.00 338.00 0.21 -1
> > 16 -1.00 354.44 -30265.44 356.50 356.50 0.21 -1
> > 17 -1.00 548.29 -24814.42 552.60 552.60 0.00 -1
> > 18 -1.00 390.18 -29188.18 391.20 391.20 0.23 -1
> > 19 -1.00 437.29 -27744.42 440.90 440.90 0.28 -1
> > 20 -1.00 509.75 -26029.28 510.20 510.20 0.30 -1
> > 21 -1.00 407.86 -28461.09 412.60 412.60 0.28 -1
> > 22 -1.00 390.23 -28921.33 396.40 396.40 0.25 -1
> > 23 0.99 481.43 -26879.51 483.80 477.50 0.29 -1
> > 24 -1.00 522.93 -25979.91 517.10 517.10 0.31 -1
> > 25 -1.00 479.55 -26978.28 471.20 471.20 0.30 -1
> > 26 0.99 457.59 -27323.95 458.80 452.80 0.29 -1
> > 27 -1.00 523.70 -25194.61 538.10 538.10 0.32 -1
> > 28 1.01 348.54 -30530.55 347.10 351.80 0.22 -1
> > 29 -1.00 490.10 -26509.47 490.30 490.30 0.30 -1
> > 30 0.99 349.21 -30463.40 351.80 347.10 0.21 -1
> > 31 1.01 456.47 -27366.73 452.80 458.80 0.30 -1
> > 32 1.01 473.32 -26826.22 477.50 483.80 0.29 -1
> > 33 -1.00 500.36 -26244.84 496.90 496.90 0.30 -1
> > 34 -1.00 366.71 -30042.13 366.10 366.10 0.24 -1
> > 35 1.01 426.63 -28017.59 429.30 435.10 0.26 -1
> > 36 -1.00 508.75 -26192.97 503.50 503.50 0.31 -1
> > 37 -1.00 524.48 -25668.07 524.00 524.00 0.34 -1
> > 38 -1.00 455.88 -27633.27 446.80 446.80 0.26 -1
> > 39 -1.00 532.17 -25159.72 545.30 545.30 0.33 -1
> > 40 -1.00 416.72 -28585.10 418.10 418.10 0.27 -1
> > 41 -1.00 383.11 -29399.97 381.00 381.00 0.24 -1
> > 42 -1.00 368.35 -29755.23 371.00 371.00 0.24 -1
> > 43 -1.00 406.56 -28761.38 401.70 401.70 0.24 -1
> > 44 -1.00 306.47 -32190.76 304.00 304.00 0.18 -1
> > 45 -1.00 475.14 -27128.87 464.90 464.90 0.28 -1
> > 46 -1.00 406.04 -28669.98 407.10 407.10 0.26 -1
> > 47 -1.00 532.82 -25531.19 531.00 531.00 0.32 -1
> > 48 -1.00 299.93 -32300.77 300.00 300.00 0.17 -1
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> >
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Aug 20 2010 - 10:30:07 PDT
