From: Giacomo Fiorin (giacomo.fiorin_at_temple.edu)
Date: Mon Jun 14 2010 - 23:06:03 CDT
Hi Leonardo, unfortunately, colvars, like tclForces, etc can't be used in
minimization, due to the way it is performed in NAMD.
Giacomo
---- ----
Dr. Giacomo Fiorin
ICMS - Institute for Computational Molecular Science - Temple University
1900 N 12 th Street, Philadelphia, PA 19122
giacomo.fiorin_at_temple.edu
---- ----
On Mon, Jun 14, 2010 at 8:44 PM, Leonardo Herrera <ldhz04_at_yahoo.com.mx>wrote:
> Hi user's namd
> I am runing a minimization with colvar but this don't run. I present my
> error right away
>
> ..
> ..
> ..
> colvars: Communicating forces from colvar "cu1503".
> colvars: Done communicating forces from colvar "cu1503".
> colvars: Writing trajectory file.
> PRESSURE: 0 0 0 0 0 0 0 0 0 0
> GPRESSURE: 0 0 0 0 0 0 0 0 0 0
> ETITLE: TS BOND ANGLE DIHED
> IMPRP ELECT VDW BOUNDARY
> MISC KINETIC
> TOTAL TEMP POTENTIAL TOTAL3
> TEMPAVG
>
> ENERGY: 0 11407.4732 6796.8368 1612.5872
> 56.3760 -111995.8078 9691.4608 0.0000
> 0.0000 0.0000
> -82431.0737 0.0000 -82431.0737 -82431.0737
> 0.0000
>
> OPENING EXTENDED SYSTEM TRAJECTORY FILE
> MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM
> LINE MINIMIZER Rcolvars: Communicating forces from colvar "cu1503".
> colvars: Done communicating forces from colvar "cu1503".
> colvars: Writing trajectory file.
> PRESSURE: 0 0 0 0 0 0 0 0 0 0
> GPRESSURE: 0 0 0 0 0 0 0 0 0 0
> ETITLE: TS BOND ANGLE DIHED
> IMPRP ELECT VDW BOUNDARY
> MISC KINETIC
> TOTAL TEMP POTENTIAL TOTAL3
> TEMPAVG
>
> ENERGY: 0 11407.4732 6796.8368 1612.5872
> 56.3760 -111995.8078 9691.4608 0.0000
> 0.0000 0.0000
> -82431.0737 0.0000 -82431.0737 -82431.0737
> 0.0000
>
> OPENING EXTENDED SYSTEM TRAJECTORY FILE
> MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM
> LINE MINIMIZER REDUCING GRADIENT FROM 6.47241e+08 TO 64724.1
> colvars:
> ----------------------------------------------------------------------
> colvars: colvarproxy_namd, step no. 1
> colvars: Updating internal data.
> colvars: Error: cannot find the total force of atom 9232. Is energy
> minimization (instead of MD) enabled?
> FATAL ERROR: Error in the collective variables module: exiting.
> EDUCING GRADIENT FROM 6.47241e+08 TO 64724.1
> colvars:
> ----------------------------------------------------------------------
> colvars: colvarproxy_namd, step no. 1
> colvars: Updating internal data.
> colvars: Error: cannot find the total force of atom 9232. Is energy
> minimization (instead of MD) enabled?
> FATAL ERROR: Error in the collective variables module: exiting.
> ..
> ..
> ..
>
> Can somebody esplain me how can I solve this?
> Thanks a lot.
>
> MenB Leonardo David Herrera Zúñiga POSGRADO EN QUÍMICA UAMI
> Biofisicoquímica Universidad Autonoma Metropolitana IztapalapaTel. +52 (55)
> 5804 4674 ldhz04_at_yahoo.com.mx
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