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via 在linux系统终端里用amber的tleap生成top和crd文件的基本程序 – 【AMBER】 – 分子模拟论坛 Molecular Simulation Forums – Powered by haotui.com.
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AMBER, that stands for Assisted Model Building with Energy Refinement, is the collective name for a suite of programs that allow users to carry out molecular dynamics simulations, particularly on biomolecules. Version 10 of AMBER has been installed on Lewis. On lewis, it is installed under /share/apps/amber10. The executables are under […] source leaprc.ff10 loadamberparams frcmod.ionsjc_tip3p set default PBradii mbondi2 1vom = loadpdb 1vom-clean.pdb addions 1vom Na+ saveamberparm 1vom prmtop inpcrd ########### resolve a problem export AMBERHOME=`pwd` root@shenzy-pc:/home/shenzy/lib/amber14# ./update_amber –apply leap.patch export AMBERHOME=`pwd` ./update_amber –apply http://ambermd.org/bugfixes/AmberTools/13.0/cygwin_fix
root@shenzy-pc:/home/shenzy/lib/amber14# cat leap.patch *******>leap.patch Author: Jason Swails Date: 30 April, 2014 Programs: tleap, xleap Description: Solves potential inpcrd file truncation […] |
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