On Jul 30, 2008, at 1:01 PM, Pooja Jain wrote: > Hi everybody, > > I have been running some NOE constraind refinements for my protein. In > the header of some of the conformations from the same trajectory the > variable name is printed instead of what it stores ! > > Please note in an example below the noe rms-d and number of violations > have been printed as the variable to what they are supposed to be > stored instead of the value. Any clue about why the variable name is > being printed ? > > Many Thanks, > > -Pooja > > > REMARK FILENAME="gen_xyz.pdb" > REMARK =============================================================== > REMARK overall,bonds,angles,improper,vdw,noe,cdih > REMARK energies: 169.47, 9.11747, 120.43, 13.8887, 26.0335, 0, 0 > REMARK =============================================================== > REMARK bonds,angles,impropers,noe,cdih > REMARK rms-d: 2.282539E-03,0.498175,0.320271,$RESULT,0 > REMARK =============================================================== > REMARK noe, cdih > REMARK violations.: $VIOLATIONS, 0 > REMARK =============================================================== > REMARK DATE:11-Jul-08 05:58:11 created by user: pjain > ATOM 1 CA GLU 1 199.140 -0.697 -64.521 1.00 0.00
Because no value for those variables was calculated in your script, for whatever reason. Take a look at the xplor output to see what happened. --JK
