<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Hi </DIV>
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<DIV>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. </DIV>
<DIV>I am wondering if using different simulation systems is acceptable when applying g_wham command for PMF calculation.</DIV>
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<DIV>Thanks in advance,</DIV>
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<DIV>Cheers,</DIV>
<DIV>Li Jianguo</DIV>
<DIV>Research fellow</DIV>
<DIV>Singapore-MIT Alliance</DIV>
<DIV>National University of Singapore</DIV>
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