reaction coordinate constrained MD

Ross, Sun sunshou... at yahoo.com.cn
Sat Dec 10 16:29:50 CET 2011


Hi everybody,
Could anyone tell me how to get free energy with constrained MD?
The input file in &MOTION like this:

  &CONSTRAINT
   &COLLECTIVE
     COLVAR 1
     INTERMOLECULAR
     TARGET [angstrom] 1.2
     TARGET_GROWTH [angstrom] 0.01
     TARGET_LIMIT [angstrom] 3.0
   &END COLLECTIVE
  &END CONSTRAINT

Thank you in advance.
Best regards,
sun



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