CHARMM Development Project
Posted By: Steve10 No topology file found - 07/27/17 05:41 PM
Hello CHARMMERs

I have downloaded the newest (reduced) version of CHARMM and the newest MMTSB...I had no problems installing and setting paths..However, when I attempt to run complete.pl, shown below, I get the error: “No topology information available at /usr/local/mmtsb/perl/CHARMM.pm line 829”


As instructed by installation doc:

#!/bin/bash

export MMTSBDIR=/usr/local/mmtsb
export PATH=$PATH:$MMTSBDIR/perl:$MMTSBDIR/bin
export CHARMMEXEC=/usr/local/charmm/exec/gnu/charmm
export CHARMMDATA=/usr/local/charmm/toppar
Or I also tried:
export CHARMMDATA=/usr/local/charmm

Then I attempt to run at command line
>complete.pl -param22 Ring2_Zdock.pdb > TEST.pdb


I can shown that the env is set up correctly be using “echo” and “env”.

However if I relocate the param22 topology and parameter files to my home directory and run at the command line:

complete.pl -par xtop=top_all22_prot.rtf,xpar=par_all22_prot.prm Ring2_Zdock.pdb > TEST.pdb

Everything runs fine..For some reason CHARMMDATA variable is not working…

On my Red Hat Linux, I had no problem, but I am now running Ubuntu 16.04 and this problem has shown up…

Any help would be appreciated….

Steve
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