multiple force_eva run with different colvar restraints

Jun chen... at googlemail.com
Wed Aug 27 13:55:44 UTC 2008


Hi all,

I am using thermodynamic integration to compute free energy change. To
get the MD trajectory of intermediate states between initial and final
states, I am using mixed type calculation of the two end states. In
the two force_eva sections corresponding to two end states, I have to
impose different restraints of some colvars. However, cp2k only
provides a global place (&MOTION&CONSTRAIN&COLLECTIVE) to specify the
restraints. I know it won't be a problem if both force_eva have
exactly the same restraints. Does anybody know how to specify the
restraints separately?
Many thanks in advance.

Best regards,
Jun


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