One step forward

자세한건 http://www.ks.uiuc.edu/Training/Tutorials/vmd/tutorial-html/node7.html Data Analysis of DCD result fileOpen the script file distance.tcl with a text editor. You can see that the script does the following:Choose atom selections set sel1 [atomselect top "$seltext1"] set sel2 [atomselect top "$seltext2"] Get the number of frames in the trajectory and assign this value to the variable nf set nf..

시뮬레이션을 돌리다보면 SSH 연결이 끊어지는 경우가 발생한다. 이럴때 문제가 돌고 있던 시뮬레이션도 종료 되버린다는 것. 그래서 SSH 세션 종료후에도 작업하던것 살려놓는 방법이 있어야 하는데 Google에서 찾아보니 screen이라는 것을 통해서 살려 놓는 방법이 있음.. 아래는 그 내용 http://www.howtogeek.com/howto/ubuntu/keep-your-ssh-session-running-when-you-disconnect/ Keep Your SSH Session Running when You DisconnectScreen is like a window manager for your console. It will allow you to keep multiple terminal se..

GPU 가속namd2 +idlepoll +p64 step6.6_equilibration.inphttp://www.ks.uiuc.edu/Research/namd/2.9/ug/node88.html lmp_serial -sf gpu -pk gpu 64 -in in.flowhttp://lammps.sandia.gov/doc/accelerate_gpu.html 멀티노드 가속namd2 +p charmrun namd2 ++local +p ~/NAMD_2.10_Linux-x86_64/charmrun ~/NAMD_2.10_Linux-x86_64/namd2 +p64 ++nodelist ~/NAMD_2.10_Linux-x86_64/hostfile.txt ./step7.1_production.inp

포토스케이프: 연속된 이미지를 GIF로 oCAM: 화면을 녹화해서 동영상 파일로 (AVI, MP4, WMV 등등) ScreentToGif: 화면을 녹화해서 GIF로 다음팟 인코더: 동영상 편집해서 저장 또는 파일 포맷 변경

Cited from http://www.cyberciti.biz/faq/set-environment-variable-linux/ Display Current EnvironmentType the following command: $ set Sample outputs:BASH=/bin/bash BASH_ARGC=() BASH_ARGV=() BASH_LINENO=() BASH_SOURCE=() BASH_VERSINFO=([0]="3" [1]="2" [2]="25" [3]="1" [4]="release" [5]="x86_64-redhat-linux-gnu") BASH_VERSION='3.2.25(1)-release' COLORS=/etc/DIR_COLORS.xterm COLUMNS=237 CVS_RSH=ssh ..

ex) source /usr/local/gromacs/bin/GMXRCTcl 스크립트로 되어있으며 파일 또는 리소스의 환경변수를 즉가 반영시킬때 사용합니다 .

/etc/resolv.conf 에 nameserver 에다가 추가만 하면 끝.

Code chefhttp://www.codechef.com Code forceshttp://codeforces.com/

Poisson Boltzmann Solver (APBS) softwareEssential Dynamics SoftwareBLZPACKHBUILD: HydrogenLINPACKLAPACKBLAS NWChemGAMESSCP2K GromacsDL POLYNAMDLAMMPSAmberCHARMMGSL - GNU Scientific LibrarySUNDIALSMESH2DPETSc(Solving coupled nonlinear partial dierential equations using PETSc) MARTINI force fieldESPResSo bead-spring modelsRedMD MD and MC simulations List of numerical analysis topics J. Andrew McCa..

crystalline and molecular structure visualisation programhttp://www.xcrysden.org/ SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.http://icmab.cat/leem/siesta/ Basics of QMhttp://www.cs.sandia.gov/~aematts/BasisSetsAndHamiltonians.htm