Hello everyone, My system consists of a carbon nanotube and various chemicals that adsorb to the tube. I would like to use radial distance constraints to enforce adsorbates to maintain a fixed distance away from the nanotube. These restraints must obey the relation R = sqrt (x^2 + y^2) = user defined constant. With this type of restraint the adsorbates are free to move along the z and circumferential directions (something that can not be done with normal position or distance restraints).
I would like to add a restraint potential given by V = 1/2*k*(R-R0)^2 = 1/2*k*( sqrt(x^2+y^2) - R0)^2. Here R0 is the fixed radial distance. Is this difficult to implement in Gromacs? What file in the source code would I edit? Thanks, Bob Johnson _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
