[CPMD-list] (no subject)

[kdong]

Dear everyone,
  I want to study the breaking and forming of chemical bonds by metadynamics in CPMD-3.11, but now I am very layman for metadynamics, especially the collective variables. so I have a few of questions for metadynamics as follows,
  1. how to set up the index of atoms in  the implemented types of CV, for example "DIST: Distance between two atoms: give the indexes of the 2 atoms i1 i2, s = di1,i2.", is it the sequence of atoms in &ATOM......&END section.
 2. how to display and deal with the outfile with extension "_mtd" by  visual software, for example VMD.
 It is appreciated if you can give many suggestions about metadyanics.



2007-11-19 



K. dong
Institute of Process Engineering
Chinese Academy of Sciences
P. O. BOX 63, Beijing 100080
The People's Republic of China
E-mail: dongkun at home.ipe.ac.cn
          kdong at foxmail.com


 
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