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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