[gmx-users] Re: window exchange umbrella sampling

[Parisa]

Thanks for quick reply. I fixed the issue with kB1. Below is what I have
changed in the .mdp file. I use this to run it "mpirun -np 3  mdrun_mpi -s
prefix_.tpr -multi 3 -replex 6 -dhdl a.dhdl". But I get this error (I am
using version 4.6.1):

Fatal error:
Function type U-B not implemented in ip_pert
For more information and tips for troubleshooting, please check the GROMACS

Here is the input file:
.
.
.
pull_group0              = POPC
pull_weights0            =
pull_pbcatom0            = 0
pull_group1              = DNA
pull_weights1            =
pull_pbcatom1            = 0
pull_vec1                = 0.0 0.0 0.0
pull_init1               = 0.0 0.0 0.0
pull_rate1               = 0
pull_k1                  = 300
pull_kB1                 = 200

free_energy              = yes
restraint-lambdas  =  1.0 0.5 0.0
init-lambda-state   =  0
nstdhdl             = 10
.
.
.

Any idea about it?

Thanks,

Parisa




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