Could you file an issue on redmine with sample input files you use? It
may be some particular combination of md-vv and some other options
that is causing the problem, and it is very hard to debug anything
without a precise copy of the inputs that cause the problem.
On Thu, Jul 21, 2016 at 9:28
Dear all,
I am using md-vv integrator in 5.1 and still get this all bulk moving problem.
Before I was using 4.6 and informed that this dribble is fixed 5.1 however I
still got the same problem.
My bulk is moving in z direction however if I use md integrator I do not face
with this problem.
Any
Please check my last e-mail I gave some more information about my system
and energy results.
Here is the link for plots
http://imgur.com/HobCa8H,shH3pA9,OZpCUTZ,DeDk35Q,iFDGzXW,67SHwUw,Jj572Wx,2E1TJuH,xNC3D1s,JChHqjO,Z5Uu1l1,2mKA8UO,9DSe8OO#2
On Sat, Jul 18, 2015 at 4:13 AM, Michael Shirts
Hi Michael,
Has problem been solved about molecules drifting in md-vv integrator?
Also can you please check my potential energy second pic in
http://imgur.com/6aJkRoQfjXGmXu#0
. http://imgur.com/6aJkRoQfjXGmXu#0
What could be the reason this big jump in potential energy (integrator :
md-vv)?
And
Has problem been solved about molecules drifting in md-vv integrator?
We think so, but some additional tests are running to address any
other lingering integrator issues. The fix is in 5.1 beta, but not in
the 4.6 branch yet (it's a pull request, but not yet merged).
Also can you please check
Hi all,
I was using md-vv as an integrator however I discovered that all bulk was
moving (drifting) during the simulation.
Than I changed the integrator and used md. The bulk molecules did not move
during the simulation, just stayed in the middle of box.
I attached the potential and kinetic
Thanks Michael.
On Mon, Jun 22, 2015 at 3:50 PM, Michael Shirts mrshi...@gmail.com wrote:
At some point, a COM removal step was omitted for md-vv. A change has been
proposed in in gerrit for a while (See
https://gerrit.gromacs.org/#/c/4649/
and https://gerrit.gromacs.org/#/c/4467/ ), but
