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<mailto: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
