Dear Users, Could anyone please let me know how to write a new constraint on the centre of mass of a molecule. I want to allow an approaching molecule onto a substrate to move along XY plane while its Z-component of centre of mass is arrested. One can arrest the Z-component of an atom by setting ' if_pos(nat)(3)=0 ' for the atom with index number 'nat'. Similarly, can we arrest the Z-component of the centre of mass of a molecule ?
Thanks and Regards, Sivaramakrishna J Member of Technical Staff Computational Research Labs, Pune. India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100409/f066ad38/attachment.htm
