Dear all
Is it planed to implement the adaptive biasing force method after E. Darve, D. Rodriguez-Gomez and A. Pohorille J. Chem. Phys. 128, 144120 (2008) into lammps, as it is one of the most reliable sampling methods at the moment? Did anyone write some classes for its own use, willing to share it?
Would be great.
Thanks
Best regards
Sabine
Dear all
dear sabine,
Is it planed to implement the adaptive biasing force method after E.
Darve, D. Rodriguez-Gomez and A. Pohorille J. Chem. Phys. 128, 144120
(2008) into lammps, as it is one of the most reliable sampling
yes! and not only ABF but a whole family of related collective
variable methods. our group has implemented a set of portable
classes that have been written to be adaptable to many codes.
right now the implementation has already been integrated into NAMD
and is already part of the NAMD 2.7b1 pre-release version. after
the final testing and release of NAMD, we plan to integrate it
into LAMMPS as well.
methods at the moment? Did anyone write some classes for its own use,
willing to share it?
if you would be interested in working on the adaptation to LAMMPS,
i'd be happy to introduce you to the colleagues working on this.
i personally won't have time to work on this for at least a month
or so, which means that otherwise you'll have to wait for a bit
(or work with the code in NAMD 
).
cheers,
axel.