Dear GROMACS Community,
I am trying to do a simulation using a tabulated potential which forces
me to use the group cut-off. I get a drift in the conserved quantity of
-600KJ/mol/ns. My system consists of 1000 rigid TIP4P water molecules
and a Na+ ion. I imagine that eventhough it will soon be de
Hi,
There's not easy answers to such questions. A practical implementation of
MD that can actually do most relevant kinds of science in relevant time
frames can't have bitwise conservation. Drift accumulates from multiple
aspects of the implementation, too, including the system size, and
constrain
Hello,
Thank you very much for your thoughtfull response. The structural
properties seem to be represented correctly so I guess it should work. I
know that drifts are something we must live with but since it appeared
when changing the system to a tabulated potential+a group cutoff I was
not sure
Hi,
Your earlier email implied that the drift was present when you used the
group cutoff-scheme, whether or not you used tabulated interactions. But
just now you implied something different. Unbuffered cutoffs with the group
scheme are not comparable with e.g. the default buffering used with the
V
Hello,
My apollogies, the drift is present whether I use tabulated potentials
or not. The email's title I chose is misleading. If I am not mistaken I
am using a buffer when I put rcut= 1.0 and rlist=1.3 , but this was not
entirely clear to me using with the manual.
Sergio
El 05/09/2017 12:29