|From:||Axel Kohlmeyer <akohlmey@...24...>|
|Date:||Fri, 18 Aug 2017 16:48:00 -0400|
Dear Axel,I would like to compute the sole atom's the coordinate(x,y,z),the kinetic energy, and a special energy that calculated according to a formula which needs the coordinate.
Sincerely,Xuechen--On Fri, Aug 18, 2017 at 4:01 PM, Axel Kohlmeyer <akohlmey@...1125.....> wrote:On Fri, Aug 18, 2017 at 3:48 PM, Zheng, Xuechen <xuechen_zheng@...802...> wrote:Dear Axel,So you mean I cannot compute it in this way? Please tell me how to calculate to get the energy, the coordinate and other information.what energy of what and what coordinate and what other information?axel.Thanks!Sincerely,Xuechen--Xuechen Zheng