[gmx-users] problem with WHAM

[Farzad Molani]

  Hi
 I want to compute PMF between two amines and i create input file with 
 Umbrella sampling unfortunetly when I want to use g_wham i get error I 
 do'nt know what do i  please help me
 Thanks in advance
fatal error:
"This does not appear to be a valid pdo file"
.pdo file:
# UMBRELLA      3.0
# Component selection: 0 0 1
# nSkip 1
# Ref. Group 'AMIN2'
# Nr. of pull groups 1
# Group 1 'AMIN1'  Umb. Pos. 0.056000  Umb. Cons. 4500.000000
#####


       
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