[gmx-users] A theoretical question

Du Jiangfeng (BIOCH) j.du at maastrichtuniversity.nl
Tue Feb 28 10:45:54 CET 2012

Dear GMX-users,

In my impression, a conventional simulation should be composed by:  assemble system --> energy minimization --> NVT and NPT equilibration --> MD simulation, right? Now assume this procedure is correct, how about if there is no equilibration, as long as we set the temperature and pressure at the purposed numbers in MD parameter files? 
Actually, this is puzzling me always.
Any reply is appreciated.

    Jiangfeng Du, PhD Student
    Cardiovascular Research Institute Maastricht
    Department of Biochemistry
    P.O. Box 616
    Mobile: +31-681741859
    FAX: +31-43-3884159
    6200 MD Maastricht
    The Netherlands

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