cannot restart with constraint/restraint

Liu xiand... at gmail.com
Thu Dec 10 02:39:30 UTC 2009


Hi all,

I used the following COLVAR and CONSTRAINT to do a MD run and it goes
well.

     &COLVAR
      &DISTANCE
       ATOMS 13 1
      &END DISTANCE
     &END COLVAR

   &CONSTRAINT
     &COLLECTIVE
       TARGET   1.89
       MOLECULE 1
       COLVAR 1
       &RESTRAINT
        k 0.1
       &END RESTRAINT
     &END COLLECTIVE

  &END CONSTRAINT

When I added this:
&EXT_RESTART
 RESTART_FILE_NAME A-1.restart
 RESTART_DEFAULT TRUE
&END EXT_RESTART

the error happened:

    |  Error in constraints setup!
    |  A constraint has been defined for a molecule type
    |   but the atoms specified in the constraint and the a    |
Error in constraints setup!
    |  A constraint has been defined for a molecule type
    |   but the atoms specified in the constraint and the atoms
defined for
    |   the molecule DO NOT match!

Any suggestion is appreciated !

cheers,
Liu



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