colvar setting, targetcenters not working

From: Jiali Wang (jwang204_at_binghamton.edu)
Date: Sun Jun 16 2019 - 20:16:49 CDT

• Next message: Jérôme Hénin: "Re: colvar setting, targetcenters not working"
• Previous message: Sunny: "FATAL ERROR: High global CUDA exclusion count!"
• Next in thread: Jérôme Hénin: "Re: colvar setting, targetcenters not working"
• Reply: Jérôme Hénin: "Re: colvar setting, targetcenters not working"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

HI everyone,
when I am setting colvar to sampling a ion passway, I expect to got a
continued passway, in 50000 steps. and then creating several windows based
on this coarse MD trajectory.
But somehow, the targetcenter is not working, could you please help me with
this? The simulation only recoginze "center" and use 26.8 as target
distance to apply harmonic force.

Thank you!
jiali

colvars writes as follow
harmonic {
  name lenpot
  colvars length
  forceConstant 8 # in kcal/mol/A^2

  centers 26.8 # go from 25 Angstrom RMSD...
  targetCenters 5.0 # ... to 1 Angstrom
  targetNumSteps 500000 # in 500000 MD steps

  outputCenters no

• application/octet-stream attachment: colvars.conf

• application/octet-stream attachment: outputsmd2.colvars.traj

• Next message: Jérôme Hénin: "Re: colvar setting, targetcenters not working"
• Previous message: Sunny: "FATAL ERROR: High global CUDA exclusion count!"
• Next in thread: Jérôme Hénin: "Re: colvar setting, targetcenters not working"
• Reply: Jérôme Hénin: "Re: colvar setting, targetcenters not working"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2020 - 23:17:11 CST