Hi
I am trying to calcualte the potential of mean force between two polyatomic
particles using umbrella potential and the g_wham command. I need to run
multiple windows from close to far inter-particle distance. To save time, I
used smaller box sizes for those windows with shorter inter-particle distance,
and larger box sizes for those windows with longer inter-particle
distance. Then I have multiple pullf files and tpr files with different box
sizes.
I am wondering if using different simulation systems is acceptable when
applying g_wham command for PMF calculation.
Thanks in advance,
Cheers,
Li Jianguo
Research fellow
Singapore-MIT Alliance
National University of Singapore
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