[gmx-users] Umbrella Sampling Force component output

Erik Marklund erikm at xray.bmc.uu.se
Wed Jun 12 13:50:43 CEST 2013


No, I'm afraid not. pull-dim not only determines what components are to be printed, it also determines in what dimensions the force is to be applied during the simulation.


On 12 Jun 2013, at 13:32, Kenny Bravo Rodriguez <kenny at mpi-muelheim.mpg.de> wrote:

> Dear Gromacs Users,
> I runned and Umbrella Sampling simulation but I made a mistake in the value of the pull_dim option, so gromacs printed the z component of the force instead of the x component that i need (with the option -pf of mdrun). I have all files from the simulation.
> Is there a way to get the x component of the force without running the simulation again?
> Thanks in advanced,
> Kenny
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