Hi, Mark.
Thanks a lot for your kind reply. I am filing the issue on the website you
mentioned. Please let me know at your earliest convenience whether the
problem can be sorted out or it is better to resort to a previous gromacs
version in the meanwhile (it seems that REST2 can be implemented easi
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
wrote:
> I report an example :
>
> file md0.
I report an example :
file md0.log
Step Time Lambda
200 2000.20.0
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 12 x 34
Hi,
The mdrun .log file should be emitting the same energy values on the two
replicas as are used in the exchange attempt. Is that what you are
comparing when you say "I have also calculated..." If mdrun's potential
energy output is the same on each replica, then the problem likely lies
with your
Dear gromacs users :
I am trying to implement REST2 in gromacs following the procedure proposed
by Tsuyoshu Terekawa ( On easy implementation of a variant of the replica
exchange with solute tempering in GROMACS, J Comput Chem. 32, 1228-1234,
2010).
Thus, I have changed the file ffnonbonded.itp a
