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100644 index 0000000..f7919e4 --- /dev/null +++ b/doc/main.tex @@ -0,0 +1,89 @@ +\documentclass[12pt,a4paper]{article} +\usepackage[utf8]{inputenc} +\usepackage[T1]{fontenc} +\usepackage{graphicx} +\usepackage{hyperref} +\usepackage{amsmath} +\usepackage{geometry} +\geometry{a4paper, margin=1in} + +\title{\textbf{Raport dotyczÄ…cy narzÄ™dzia NAMD}} +\author{ImiÄ™ Nazwisko \\ Grupa/Instytucja \\ Data: \today} +\date{} + +\begin{document} + +\maketitle + +\begin{abstract} +NAMD (Not Another Molecular Dynamics Program) to zaawansowane narzÄ™dzie do symulacji dynamiki molekularnej, które umożliwia badanie zachowania ukÅ‚adów biologicznych na poziomie atomowym. Niniejszy raport przedstawia podstawowe informacje o narzÄ™dziu, jego zastosowaniach oraz analizÄ™ wyników uzyskanych w ramach przeprowadzonych symulacji. Celem pracy jest zaprezentowanie możliwoÅ›ci NAMD i omówienie jego roli w badaniach naukowych. +\end{abstract} + +\section{Wprowadzenie} +NAMD jest narzÄ™dziem typu open-source przeznaczonym do wykonywania symulacji dynamiki molekularnej (MD). NarzÄ™dzie to jest szczególnie popularne w dziedzinie biofizyki i chemii obliczeniowej, gdzie sÅ‚uży do badania struktury i funkcji biaÅ‚ek, lipidów, kwasów nukleinowych oraz innych ukÅ‚adów biologicznych. DziÄ™ki zoptymalizowanemu algorytmowi równolegÅ‚ego przetwarzania danych, NAMD umożliwia wydajne przeprowadzanie symulacji nawet dla dużych ukÅ‚adów molekularnych. + +Główne cechy NAMD to: + + +- Skalowalność na systemach wieloprocesorowych, + +- Kompatybilność z formatami plików CHARMM i AMBER, + +- ObsÅ‚uga zaawansowanych modeli fizycznych, takich jak siÅ‚y van der Waalsa czy oddziaÅ‚ywania elektrostatyczne. + + +\section{Opis dziaÅ‚ania narzÄ™dzia} +NAMD dziaÅ‚a w oparciu o metodÄ™ dynamiki molekularnej, która polega na numerycznym rozwiÄ…zywaniu równaÅ„ ruchu Newtona dla każdego atomu w ukÅ‚adzie. Symulacje sÄ… prowadzone w okreÅ›lonych warunkach termodynamicznych (np. staÅ‚a temperatura, ciÅ›nienie), co pozwala na analizÄ™ zachowania ukÅ‚adu w różnych Å›rodowiskach. + +Podstawowe etapy pracy z NAMD obejmujÄ…: +\begin{enumerate} + \item Przygotowanie plików wejÅ›ciowych, w tym pliku topologii (\texttt{.psf}) i współrzÄ™dnych poczÄ…tkowych (\texttt{.pdb}), + \item KonfiguracjÄ™ parametrów symulacji w pliku kontrolnym (\texttt{.conf}), + \item Uruchomienie symulacji na klastrze komputerowym lub lokalnym serwerze, + \item AnalizÄ™ wyników za pomocÄ… narzÄ™dzi wizualizacyjnych, takich jak VMD (Visual Molecular Dynamics). +\end{enumerate} + +\section{PrzykÅ‚ad zastosowania} +W ramach badaÅ„ przeprowadzono symulacjÄ™ ukÅ‚adu biaÅ‚kowego w Å›rodowisku wodnym. W tabeli~\ref{tab:parametry} przedstawiono kluczowe parametry użyte w symulacji. + +\begin{table}[h!] +\centering +\caption{Parametry symulacji} +\label{tab:parametry} +\begin{tabular}{|l|c|} +\hline +\textbf{Parametr} & \textbf{Wartość} \\ +\hline +Czas symulacji & 50 ns \\ +Krok czasowy & 2 fs \\ +Temperatura & 300 K \\ +CiÅ›nienie & 1 atm \\ +Metoda integracji & Verlet \\ +\hline +\end{tabular} +\end{table} + +Na rysunku~\ref{rys:wyniki} przedstawiono zmianÄ™ energii potencjalnej ukÅ‚adu w funkcji czasu. + +\begin{figure}[h!] +\centering +\includegraphics[width=0.8\textwidth]{energia.png} +\caption{Zmiana energii potencjalnej ukÅ‚adu w czasie symulacji.} +\label{rys:wyniki} +\end{figure} + +\section{Analiza wyników} +Symulacja wykazaÅ‚a stabilność ukÅ‚adu w okreÅ›lonych warunkach termodynamicznych. Energia potencjalna ukÅ‚adu osiÄ…gnęła plateau po okoÅ‚o 10 ns, co sugeruje, że ukÅ‚ad osiÄ…gnÄ…Å‚ równowagÄ™. Dodatkowo analiza trajektorii wykazaÅ‚a, że struktura biaÅ‚ka pozostaÅ‚a niezmieniona w trakcie symulacji, co potwierdza poprawność przyjÄ™tych parametrów. + +\section{Wnioski} +NAMD okazaÅ‚ siÄ™ być potężnym narzÄ™dziem do symulacji dynamiki molekularnej, oferujÄ…c zarówno wysokÄ… wydajność, jak i elastyczność w konfiguracji. NarzÄ™dzie to jest szczególnie przydatne w badaniach ukÅ‚adów biologicznych, gdzie precyzja i skalowalność sÄ… kluczowe. Wyniki przeprowadzonych symulacji potwierdzajÄ… stabilność badanego ukÅ‚adu i mogÄ… stanowić podstawÄ™ do dalszych badaÅ„ nad interakcjami molekularnymi. + +\section*{Bibliografia} + + +- Phillips, J. C., et al. "Scalable molecular dynamics with NAMD." \textit{Journal of Computational Chemistry}, 2005. + +- Humphrey, W., Dalke, A., Schulten, K. "VMD - Visual Molecular Dynamics." \textit{Journal of Molecular Graphics}, 1996. + + +\end{document} \ No newline at end of file