dummyAtom-ABF

From: Parisa Akhski (Parisa.Akhshi_at_chem.queensu.ca)
Date: Fri Aug 26 2011 - 09:57:13 CDT

Dear NAMD experts,

I am using "dummyAtom" to define an atom in a colvar in ABF as below:

  distanceZ {
      main {
         atomnumbers { 1 }
      }
      ref {
         dummyAtom (-10.16, -7.78, -8.25)
      }
      axis (1.0, 0.0, 0.0)
      }
   }

Right after running the program, I get the message below in the output file:

ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG

ENERGY: 0 75.3000 291.9271 715.0756 2.4485 -58556.1346 8150.4504 0.0000 -24.8675 7335.0554 -42010.7452 305.9655 -49345.8006 -42009.0353 305.9655 1803.6623 1827.0633 292378.0000 1803.6623 1827.0633

OPENING EXTENDED SYSTEM TRAJECTORY FILE
colvars: Error: system forces are not available from a dummy atom group.
colvars: If this error message is unclear, try recompiling with -DCOLVARS_DEBUG.
FATAL ERROR: Error in the collective variables module: exiting.

------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: Error in the collective variables module: exiting.

I am wondering how and where I should define something so that ABF can find the forces for dummyAtom?

Thanks,

Parisa

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