Re: [gmx-users] Analyse REMD

2016-06-01 Thread YanhuaOuyang
t; let "n++" > fn=($line) > fix_problems my.log fixed.log ${fn[0]} ${fn[1]} $STEP > cp fixed.log fixed.log.${n} > cp fixed.log my.log > find_problems fixed.log > cp problems problems.$n > cp problems.init problems.init.$n > cp z z.$n > done > > &

Re: [gmx-users] Analyse REMD

2016-05-30 Thread Christopher Neale
__ From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of YanhuaOuyang <15901283...@163.com> Sent: 22 May 2016 04:48:53 To: gmx-us...@gromacs.org Subject: [gmx-users] Analyse REMD Hi, I have run a REMD, which inc

[gmx-users] Analyse REMD

2016-05-22 Thread YanhuaOuyang
Hi, I have run a REMD, which including 46 replicas. I searched how to analyze my REMD statistics, but I am still confused how to analyze my result; how to generate a continuous a energy distribution curve; how to deal with 46 .log files. It seems so complicated. one of my md.log file is as