Dear users,
I have set up a simulation for estimating the free energy using Umbrella sampling.
I am in need off following suggestions.
- When I specify the width=0.05 and force constant=50.
The force constant for colvar “xxx” will be rescaled to 20000 according to the specified width.
If I delete the width line, force constant is not being scaled. Is the free energy obtained from this simulation ( without width) is reliable one??
- How can be use different force constant values for different stages in US?
At minimum FE, K is small & at maximum FE, K being high?
Thanks in advance,
Spandana