From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Fri Aug 26 2011 - 10:32:20 CDT
Hi Parisa,
The oneSiteSystemForce option should solve your problem.
Cheers,
Jerome
On 26 August 2011 16:57, Parisa Akhski <Parisa.Akhshi_at_chem.queensu.ca> wrote:
>
> 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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