**From:** HEMANTH H 18310019 (*hemanth.h_at_iitgn.ac.in*)

**Date:** Thu Apr 04 2019 - 00:21:54 CDT

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Dear all,

I'm trying to calculate the PMF for the absorption of a molecule on a

graphene sheet. The calculation is run for 100 ns, but the sampling in the

region near the sheet is zero or very negligible even after running the

simulation for an extended time ( ~200 ns). I also tried setting the window

size to the region that was not being sampled, but that also didn't help.

Any help in this regard would be highly appreciated.

-- *Hemanth H 18310019* Research Scholar IIT Gandhinagar

**Next message:**Jeff Comer: "Re: Error in PMF Calculations"**Previous message:**McGuire, Kelly: "TeraChem QMMM"**Next in thread:**Jeff Comer: "Re: Error in PMF Calculations"**Reply:**Jeff Comer: "Re: Error in PMF Calculations"**Reply:**HEMANTH H 18310019: "Re: Error in PMF Calculations"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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