[gmx-users] g_wham error in umbrella simulation
diana p
diana64mp at gmail.com
Tue Nov 8 15:50:42 CET 2016
Dear all
I am doing an umbrella simulation by using the pull code in Gromacs
4.6.5 to calculate the PMF. The pull parameters are the following:
;Pull code
pull = constant_force
pull_geometry = position
pull_dim = N N Ypull_start = no
pull_ngroups = 1pull_group0 = GRApull_group1 =
UNKpull_rate1 = 0.01 pull_k1 = 1000
pull_vec1 = 0.0 0.0 1.0
When i run the WHAM with the Command line:
g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal
it gave me the following error:
Fatal error: This is not a tpr of an umbrella simulation. Found pull type
"constant-force" (ir.ePull= 3)
I would be more than pleased if someone could guid me.
Thank You in advance
More information about the gromacs.org_gmx-users
mailing list