[gmx-users] A theoretical question
Du Jiangfeng (BIOCH)
j.du at maastrichtuniversity.nl
Tue Feb 28 10:45:54 CET 2012
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
6200 MD Maastricht
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