"-nan" free energy from WHAM analysis

From: Junwoong Yoon (junwoony_at_andrew.cmu.edu)
Date: Sun Jan 27 2019 - 12:11:58 CST

Dear all,

-nan is showing in the output files instead of numerical values after
calculating free energy using WHAM. I checked the histograms are
appreciably overlapping. I used the same force constant value that I used
for umbrella sampling simulations in NAMD. And there was no error messages
as well.
The command line used was,

"wham 12 50 180 0.0001 300.0 0 metafile free.pmf"

And my metafile contains,
./output_umbrella/0/win0.colvars.traj 50 10
./output_umbrella/1/win1.colvars.traj 49 10
./output_umbrella/2/win2.colvars.traj 48 10
./output_umbrella/3/win3.colvars.traj 47 10
./output_umbrella/4/win4.colvars.traj 46 10
./output_umbrella/5/win5.colvars.traj 45 10
./output_umbrella/6/win6.colvars.traj 44 10
./output_umbrella/7/win7.colvars.traj 43 10
./output_umbrella/8/win8.colvars.traj 42 10
./output_umbrella/9/win9.colvars.traj 41 10
./output_umbrella/10/win10.colvars.traj 40 10
./output_umbrella/11/win11.colvars.traj 39 10
./output_umbrella/12/win12.colvars.traj 38 10
./output_umbrella/13/win13.colvars.traj 37 10
./output_umbrella/14/win14.colvars.traj 36 10
./output_umbrella/15/win15.colvars.traj 35 10
./output_umbrella/16/win16.colvars.traj 34 10
./output_umbrella/17/win17.colvars.traj 33 10
./output_umbrella/18/win18.colvars.traj 32 10
./output_umbrella/19/win19.colvars.traj 31 10
./output_umbrella/20/win20.colvars.traj 30 10
./output_umbrella/21/win21.colvars.traj 29 10
./output_umbrella/22/win22.colvars.traj 28 10
./output_umbrella/23/win23.colvars.traj 27 10
./output_umbrella/24/win24.colvars.traj 26 10
./output_umbrella/25/win25.colvars.traj 25 10
./output_umbrella/26/win26.colvars.traj 24 10
./output_umbrella/27/win27.colvars.traj 23 10
./output_umbrella/28/win28.colvars.traj 22 10
./output_umbrella/29/win29.colvars.traj 21 10
./output_umbrella/30/win30.colvars.traj 20 10
./output_umbrella/31/win31.colvars.traj 19 10
./output_umbrella/32/win32.colvars.traj 18 10
./output_umbrella/33/win33.colvars.traj 17 10
./output_umbrella/34/win34.colvars.traj 16 10
./output_umbrella/35/win35.colvars.traj 15 10
./output_umbrella/36/win36.colvars.traj 14 10
./output_umbrella/37/win37.colvars.traj 13 10
./output_umbrella/38/win38.colvars.traj 12 10
./output_umbrella/39/win39.colvars.traj 11 10
./output_umbrella/40/win40.colvars.traj 10 10

Please give me a suggestion or advise to solve this issue.
Thank you,
Jun

This archive was generated by hypermail 2.1.6 : Wed Dec 04 2019 - 23:20:28 CST