Dear All I used the command Geometry Constrainst to fix two axes of unit cell and the three angles, I just want to optimize a edge. Y use the next data block: %block GeometryConstraints cellside b c cellangle alpha beta gamma %endblock GeometryConstraints
But these options are not implemented yet. Other idea is use "constr.f". Must I compile the whole package to use this option? Moreover, I can't understand the format of constr.f file. My system is a conjugated polymer witn a orthorhombic unit cell, but this is not important since I just want to optimize a molecular wire (isolated chain of infina length). For this purpose, I put my repetitive unit in a unit cell with a=7.82, b=c=very very very very very big and alpha=beta=gamma=90, and I am interested in optimizing only axis "a", which coincides with the repetition vector of molecular wire. I hope that all can understand me. Can anyone help me? Thanks in advantege --------------------------- Gregorio García Ph D University of Jaén, Spain ---------------------------
