[gmx-users] problems with g_wham

[Gavin Melaugh]

O.K cheers Chris. I do intend to equilibrate the system at the desired
temperature before constructing the histogram.
chris.neale at utoronto.ca wrote:
> Depending on your system and chosen thermostat, gen-vel=no can be a
> dangerous idea (very small original velocities simply get scaled up);
> besides, you should be able to equilibrate from a gen-vel=yes pretty
> quickly. I don't disagree with Justin's comment, but just because it
> works doesn't mean its what you should do. I'd stick to an established
> procedure.
>
> Chris.
>
> -- original mesage --
>
> Hi Justin
>
> I am not using periodic boundary conditions for the simulations. I may
> have sorted it out now. I was generating velocities in the umbrella.mdp
> file, I have since set gen_vel = no, and the histogram has the correct
> shape (should this make a difference?)
>
> Cheers
>
> Gavin
>
>