On Tuesday 01 June 2004 20:48, Miguel wrote: > > internal coordinates SHOULD be very easy to use, particularly if they are > > handed > > to you and you don't have to generate them yourself. They are amazingly > > concise. > > We are already handling fractional coordinates, so adding another > coordinate system will not be difficult ... IF ... > > ... IF ... there are three floats per atom. > > Q: Is it the case that there are only 3 numbers per atom? bondLength, > BondAngle, and TorsonAngle?
The system works differently... The first atom normally has nothing The second has a distance (to the first) The third has a distance (to the second) and an angle (first -> second -> third) The fourth has a distance (to the third) an angle (second -> third -> fourth) and an torsion (first -> sec -> third -> fourth) This is called the Z-matrix... > Q: What are NA, NB, and NC? That's file format specific... dunno... not Z-Matrix stuff ... Egon ------------------------------------------------------- This SF.Net email is sponsored by: Oracle 10g Get certified on the hottest thing ever to hit the market... Oracle 10g. Take an Oracle 10g class now, and we'll give you the exam FREE. http://ads.osdn.com/?ad_id=3149&alloc_id=8166&op=click _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
