In 4.0: This would require you to implement this your self in the constr.f file, then recompile siesta.
In 4.1: There is no easy way, you have to do one line per molecule. Note however, that the "rigid/molecule" flag only forces uniform translation. I.e. the molecules are *not* allowed to rotate using the current implementation. Den fre. 25. jan. 2019 kl. 22.04 skrev Mina Sedighi <msedi...@uwaterloo.ca>: > Dear Nick, > > > Thank you for your reply. In my case there are several water molecules > (more than 100) and it is difficult to define rigid | molecule in this way. > How can I apply this command for all involved molecules? > > > Best, > > Mina > ------------------------------ > *From:* siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> on behalf of > Nick Papior <nickpap...@gmail.com> > *Sent:* January 23, 2019 5:13:06 PM > *To:* siesta-l > *Subject:* Re: [SIESTA-L] rigid | molecule command > > Note this is only implemented in the 4.1-beta releases. > > The rigid specification goes in the Geometry.Constraint block: > > %block Geometry.Constraints > rigid [1 -- 3] > rigid [4 -- 10] > %endblock > > "average" the force on atoms 1-3 and move 1-3 equivalently. > "average" the force on atoms 4-10 and move 4-10 equivalently. > > For further details, please see the manual. > > > Den ons. 23. jan. 2019 kl. 22.04 skrev Mina Sedighi <msedi...@uwaterloo.ca > >: > >> Hello everyone, >> >> >> I have a system containing water molecules in which two kind of salts >> (ions) have been solved. I want to consider water and SO42- molecules rigid >> during relaxation process. In this regard, how can I use "rigid | molecule" >> command? >> >> Any help will be appreciated. >> >> >> Regards, >> >> Mina >> > > > -- > Kind regards Nick > -- Kind regards Nick
