error in the orientationAngle

From: Prathit Chatterjee (pc20apr_at_yahoo.co.in)
Date: Sat May 21 2011 - 03:51:10 CDT

Dear NAMD Experts,                                       I tried to run a pmf calculation with abf as a function of orientation angle of the backbone of protein. I am pasting my input variables below - ########################### colvar {         ############################################         name            tilt         width           1.0         lowerBoundary   0.0         upperBoundary   180.0         outputValue     on         outputVelocity  off         outputSystemForce       off         outputAppliedForce      on         extendedLagrangian      off         #############################################         orientationAngle {                         atoms {                                 atomNumbers             381                                 atomNumbersRange        1-93953                         }                                 refPositionsFile        protein_nat_bb.pdb                                 refPositionsCol         O                                 refPositionsColValue    2.0                                 closestToQuaternion     (1.0, 0.0, 0.0, 0.0)    #quadruplet,the closer to (1,0,0,0) is chosen         } } ######################### # Bias type abf {         colvars         tilt         fullSamples     100         hideJacobian    no         outputFreq      100         applyBias       yes } ###################################### I am also attaching the output file which is showing the details of acceptance of the variables of my colvars-input file but finally defining error in the colvars. Any suggestions/advice will be deeply appreciated. Thanks and regards Prathit Chatterjee

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