COORDINATION in metadynamics.

sst168 sunshou... at yahoo.com.cn
Thu Aug 12 09:38:52 CEST 2010


Hi energybody,
I am doing a test with three CVs (COORDINATION) in COLVAR. The input
as follows.
And this section can be repeated and cannot be optional as said in the
mannual.
How could I implement 3 COORDINATION CVs, e.g. 1-13,  2-13, and 1-3 ?

       &COORDINATION
          ATOMS_FROM   2
          ATOMS_TO        13
          R_0 2.3
       &END COORDINATION



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