Thanks very much Mark
In fact, the results that I find are pathological in the sense that the
kinetic energy does not seem to be correctly distributed along the system:
one of the proteins seems to be at much lower temperature than the other
one (according to their conformational sampling; they ar
Hi,
In GROMACS 4.6.6 we added a fatal error for Andersen+constraints+domain
decomposition with more than one domain, because it gave a temperature that
is obviously too high. So, I presume Michael Shirts never implemented it to
work / tested it with particle decomposition, either.
Fortunately, 60
On 5/16/17 7:26 AM, Agusti Emperador wrote:
Dear GROMACS experts,
I am simulating a system of two disordered proteins in vacuum. I use
gromacs 4.6.5. The serial simulation works fine, but when I run it in
parallel (2 processors) it gives seriously pathological results.
I use particle decompos
Dear GROMACS experts,
I am simulating a system of two disordered proteins in vacuum. I use
gromacs 4.6.5. The serial simulation works fine, but when I run it in
parallel (2 processors) it gives seriously pathological results.
I use particle decomposition and periodic boundary conditions, because
