I agree. We step over that line a bit in implementing DSSP for protein structure, but that's about as far as I wish to go.
Rich wrote: >On 10-9-2006 11:50, Bob Hanson wrote: > > >>I think this is out of my league. >> >> >> >> >I don't think it is the job of display programs, such as Jmol, to try >and calculate things as complicated as H-bonding. This "bonding" should >be calculated externally and then encoded into the input file explicitly >so the display program just needs to turn it on or off. >If Jmol wants to become a full-fledged structure-editing program then >that is a whole different story. But, deciding what is and isn't a >"bond" is quite non-trivial and when you are dealing with things, such >as protons, you can't even "see" (crystallographically) it gets even >trickier. > >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
