Dear all,I am intrigued by the error that I have received this morning, as follows:The charge group starting at atom 37920 moved more than the distance allowed by the domain decomposition (1.40) in direction Ydistance out of cell 7.144197Old coordinates: 54.499 39.697 14.058New coordinates:
Hi,
You should start by using a time step more appropriate to your use of
constraints = none, or vice versa.
Mark
On Wed, Oct 22, 2014 at 4:26 AM, Kester Wong kester2...@ibs.re.kr wrote:
Dear all,
I am intrigued by the error that I have received this morning, as follows:
The charge
