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gromacsに関するromans12のブックマーク (6)
-
romans12 2008/10/23
- gromacs
- format
リンク -
http://nano.cc.toin.ac.jp/~ysd/semi/gromacs.txt
GROMACS MD計算の手順 http://www.nanolc.jst.go.jp/~yoneya/funcPhysChem/MDflow.html の補足． コマンドのデフォルト入出力ファイル名 デフォルト名の場合は optionalでないオプション指定（-f 等）は省略可能で， カレントホルダー，share/top/の順に捜される． デフォルトファイル名以外を使用する時は拡張子でファイル形式を指定でき， 拡張子を省略した時はデフォルト拡張子が補われる． grompp: 構造ファイル，力場ファイル，MDパラメータファイルを読んでMD入力tprファイルを作成． -f grompp.mdp Input, Opt. grompp input file with MD parameters -po mdout.mdp Output grompp input file with MD par
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http://www.jaist.ac.jp/~m-hatake/gromacs/howtogromacs.txt
How to GROMACS(Last update:20070124) Masaomi Hatakeyama 20041005 the beginning to write * Contents * Chap0 はじめに * Chap1 心の準備 * Chap2 GROMACSインストール * Chap3 GROMACS概要 * Chap4 GROMACS詳細その1 demo * Appendix GIFアニメーションの作り方 * Appendix .xvg(xmgrace用)ファイルをgnuplot用ファイルに変換するスクリプト * Appendix g_rotacf * Appendix Put in the wall * Appendix トラジェクトリーファイル(traj.trr)を連結する。 * Appendix 途中でプログラムが止まった時は、、、
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