ah, one more comment. I don't have CIF set up yet for nonfractional coordinates. I guess I had better do that.....
[EMAIL PROTECTED] wrote: >On Fri, September 8, 2006 2:12 pm, G. Jones wrote: > > >>PDB is fine, I don't know the format of cif files but if I did, or if you >>know a link where I can find it then that would be fine to. >> >> > >CIF files are very easy to write since they are free-format in a dataname >datavalue style with not very many requirements. For your purposes a >simple template design may well be fine: > >data_my_structure > >_cell_length_a 10. >_cell_length_b 10. >_cell_length_c 10. > >_cell_angle_alpha 90. >_cell_angle_beta 90. >_cell_angle_gamma 90. > >loop_ >_atom_site_label >_atom_site_fract_x >_atom_site_fract_y >_atom_site_fract_z > >atom1 0.234 2.345 1.666 >atom2 > > >and you just continue until all your atoms are included. If you write your >xyz files as "atom1 0.234 2.345 1.666" etc. the you can keep all the >linies above and just concatenate the xyz file to the bottom and your file >should be valid. > >Rich > > >------------------------------------------------------------------------- >Using Tomcat but need to do more? Need to support web services, security? >Get stuff done quickly with pre-integrated technology to make your job easier >Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo >http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 >_______________________________________________ >Jmol-users mailing list >[email protected] >https://lists.sourceforge.net/lists/listinfo/jmol-users > > ------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
