[gmx-users] problems with g_wham

chris.neale at utoronto.ca chris.neale at utoronto.ca
Thu Jul 8 15:54:29 CEST 2010

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  


-- 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?)



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