colvar distanceInv not propagated with a harmonic moving restraint in NAMD 2.12

From: Vlad Cojocaru (vlad.cojocaru_at_mpi-muenster.mpg.de)
Date: Mon May 15 2017 - 04:18:28 CDT

Dear all,

I am seeing a problem specific to NAMD 2.12. When applying a harmonic
restraint (test steered MD simulation) on a "distanceInv" collective
variable, the variable is not changed during the simulation (despite of
targetCenters set to 40, the colvar stays around its initial value
(6.8-7.2) throughout the simulation, see configuration file below).
Exactly the same test simulation runs absolutely fine with NAMD 2.10
(currently I am testing with 2.11 as well).

The regular "distance" colvar works fine. Has anybody else experienced
this ?

If you need further information/files off the list please let me know

Best wishes
Vlad

colvarsTrajFrequency 100

colvar {
     name DistInv-PouS
     width 0.5
     distanceInv {
         exponent 10
         group1 {
             atomsFile colvar_ref.pdb
             atomsCol B
             atomsColValue 1.0
         }
         group2 {
             atomsFile colvar_ref.pdb
             atomsCol B
             atomsColValue 3.0
         }

     }

}

colvar {
     name DistInv-PouHD
     width 0.5
     distanceInv {
         exponent 10
         group1 {
             atomsFile colvar_ref.pdb
             atomsCol B
             atomsColValue 2.0
         }
         group2 {
             atomsFile colvar_ref.pdb
             atomsCol B
             atomsColValue 4.0
         }

     }

}

harmonic {
       colvars DistInv-PouS
       centers 5
       targetCenters 40
       targetNumSteps 10000
       outputCenters on
       outputAccumulatedWork on
       forceConstant 10.0
} 

-- 
Vlad Cojocaru, Ph.D., Project Group Leader
Department of Cell and Developmental Biology
Max Planck Institute for Molecular Biomedicine
Röntgenstrasse 20, 48149 Münster, Germany
Tel: +49-251-70365-324; Fax: +49-251-70365-399
Email: vlad.cojocaru[at]mpi-muenster.mpg.de
http://www.mpi-muenster.mpg.de/43241/cojocaru

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