[gmx-users] problem implementing REST2 in GROMACS 4.6.5

[Mark Abraham]

Hi,

That does look like a code problem, but I can't imagine how. Can you please
open an issue at http://redmine.gromacs.org, and upload .tpr and .log files
so we can see what is going on?

Thanks!

Mark

On Mon, Sep 14, 2015 at 1:22 PM Elio Fiorentini <elio.fiorentini90 at gmail.com>
wrote:

> I report an example :
>
> file md0.log
> Step           Time             Lambda
>  200       2000.20000        0.00000
>
>    Potential              Total Energy
>    -3.15120e+05      -2.53064e+05
>
> Replica exchange at step 200 time 2000.2
> Repl 0 <-> 1  dE_term =  0.000e+00 (kT)
> Repl ex  0 x  1    2 x  3    4 x  5    6 x  7    8 x  9   10 x 11
> Repl pr   1.0       1.0       1.0       1.0       1.0       1.0
>
>
> -------------------------------------------------------------------------------------------
>
> file md1.log
> Step           Time             Lambda
>  200       2000.20000        0.14100
>
>    Potential              Total Energy
>    -3.15895e+05      -2.53743e+05
>
> Replica exchange at step 200 time 2000.2
> Repl 0 <-> 1  dE_term =  0.000e+00 (kT)
> Repl ex  0 x  1    2 x  3    4 x  5    6 x  7    8 x  9   10 x 11
> Repl pr   1.0       1.0       1.0       1.0       1.0       1.0
>
>
> --------------------------------------------------------------------------------------------------------------------
>
> file md2.log
> Step           Time             Lambda
>  200       2000.20000        0.26840
>
>    Potential              Total Energy
>    -3.16544e+05      -2.54358e+05
>
> Replica exchange at step 200 time 2000.2
> Repl 2 <-> 3  dE_term =  0.000e+00 (kT)
> Repl ex  0 x  1    2 x  3    4 x  5    6 x  7    8 x  9   10 x 11
> Repl pr   1.0       1.0       1.0       1.0       1.0       1.0
>
>
> --------------------------------------------------------------------------------------------------------------------------
>
> file md3.log
> Step           Time             Lambda
>  200       2000.20000        0.3836
>
>    Potential              Total Energy
>    -3.17757e+05      -2.55540e+05
>
> Replica exchange at step 200 time 2000.2
> Repl 2 <-> 3  dE_term =  0.000e+00 (kT)
> Repl ex  0 x  1    2 x  3    4 x  5    6 x  7    8 x  9   10 x 11
> Repl pr   1.0       1.0       1.0       1.0       1.0       1.0
>
>
> -------------------------------------------------------------------------------------------------------------------------------------------
>
> and so on
> --
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