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