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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