From: Jagan Mohan (o.jagan_at_gmail.com)
Date: Mon Mar 08 2010 - 00:34:43 CST
Dear All,
Please ignore this post of mine. I figured it was a silly mistake with the
braces in the syntax. Thanks for ur time.
Jagan Mohan
On Mon, Mar 8, 2010 at 11:35 AM, Jagan Mohan <o.jagan_at_gmail.com> wrote:
> Dear Users,
>
> I have been trying to setup an ABF calculation for my system but it fails.
> My abf script looks like this.
>
>
> Colvarstrajfrequency 500
> Colvarsrestartfrequency 500
> colvar {
> name COMDistance
> width 0.1
> lowerboundary 12.0
> upperboundary 32.0
> lowerwallconstant 10.0
> upperwallconstant 10.0
> distance {
> group1 {
> atomnumbers { 4040 4174 4308 4442 4576 4710 4844 4978 5112 5246 5380
> 5514 5648 5782 5916 6050 6184 6318 6452 6586 6720 6854 6988 7122 7256 7390
> 7524 7658 7792 7926 9936 10070 10204 10338 10472 10606 10740 10874 11008
> 11142 11276 11410 11544 11678 }
> }
> group2 {
> psfSegID { O2 }
> }
> }
> }
> abf {
> colvars COMDistance
> fullSamples 500
> }
>
> I get the following error after execution. I think i am missing something
> silly here. Could anyone please point it out?
>
> colvars: Initializing a new collective variable.
> colvars: # name = COMDistance
> colvars: Initializing a new "distance" component.
> colvars: # componentCoeff = 1 [default]
> colvars: # componentExp = 1 [default]
> colvars: # oneSiteSystemForce = off [default]
> colvars: Error: atom group "group1" is set, but has no definition.
>
> Thanks and Regards,
> Jagan Mohan
>
--
-{[O]}-
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