thanks very much, i am testing the issue.
On Thu, Jun 5, 2014 at 5:37 PM, zgp121 <zgp...@126.com> wrote: > If you do not want your system to be relaxed, and MD.TypeOfRun is CG, of > course the MD.NumCGsteps should be 0. You can have a try for a small > system to verify your guess. > > 2014-06-05 > ------------------------------ > ------------------------------ > *发件人：*xu yuehua <xu11249...@gmail.com> > *发送时间：*2014-06-05 23:01 > *主题：*[SIESTA-L] the MD.TypeRun choice for the total energy calculation > *收件人：*"siesta-discuss"<siesta-l@uam.es> > *抄送：* > > Hi all: > > a question is puzzled me a long time, > > when i want to compare the total energy for a fixed system, which is not > need to relax, the MD.TypeRun is chosed CG or Verlet, > if it is the CG choice, the MD.NumCGsteps is chosed 0 or 1? > > thanks very much! > > -- > unl chemistry department > > -- lalala lalala
