[gmx-users] g_wham error in umbrella simulation
jalemkul at vt.edu
Tue Nov 8 15:52:46 CET 2016
On 11/8/16 9:50 AM, diana p wrote:
> 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.
The error is pretty explicit - you didn't do umbrella sampling. You applied a
constant biasing force. To do umbrella sampling, you need "pull = umbrella" in
the .mdp file.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
More information about the gromacs.org_gmx-users