[gmx-users] Problem with PME in LIE

Sainitin Donakonda saigro16 at gmail.com
Wed Jul 17 14:54:27 CEST 2013

Hi ,

I want to use g_lie for my protein-drug complex to get binding energy ..i
read some information that we need take care some issues if we used PME

Indeed i have used PME in my simulation..

Can any body explain which parameters to be taken care while running g_LIE
and what is the isssue with PME ..

and why we should use -rerun option beofre running LIE


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